CID 45479272

(araf)3(galf)30-rha-glcnac-p-p-c50

Structural Information

Molecular Formula
C259H429NO178P2
SMILES
C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/COP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@H](C(O3)[C@@H](CO)O[C@H]4[C@@H]([C@H](C(O4)[C@@H](CO[C@H]5[C@@H]([C@H](C(O5)[C@@H](CO)O[C@H]6[C@@H]([C@H](C(O6)[C@@H](CO[C@H]7[C@@H]([C@H](C(O7)[C@@H](CO)O[C@H]8[C@@H]([C@H](C(O8)[C@@H](CO[C@H]9[C@@H]([C@H](C(O9)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)OC1=C([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O[C@H]1[C@@H]([C@H](C(O1)[C@@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)NC(=O)C
InChI
InChI=1S/C259H429NO178P2/c1-14-77(2)24-15-25-78(3)26-16-27-79(4)28-17-29-80(5)30-18-31-81(6)32-19-33-82(7)34-20-35-83(8)36-21-37-84(9)38-22-39-85(10)40-23-41-86(11)62-381-439(363,364)438-440(365,366)437-225-123(260-88(13)281)127(297)206(104(46-265)386-225)432-240-176(346)128(298)193(87(12)382-240)405-259-192(362)155(325)221(433-259)119(61-280)398-255-188(358)140(310)205(417-255)100(293)73-377-236-172(342)151(321)217(428-236)116(58-277)399-256-189(359)156(326)222(434-256)121(403-242-160(330)125(295)102(44-263)384-242)75-379-238-174(344)153(323)219(430-238)118(60-279)401-258-191(361)158(328)224(436-258)122(404-243-161(331)126(296)103(45-264)385-243)76-380-239-175(345)154(324)220(431-239)117(59-278)400-257-190(360)157(327)223(435-257)120(402-241-159(329)124(294)101(43-262)383-241)74-378-237-173(343)152(322)218(429-237)115(57-276)397-254-187(357)139(309)204(416-254)99(292)72-376-235-171(341)150(320)216(427-235)114(56-275)396-253-186(356)138(308)203(415-253)98(291)71-375-234-170(340)149(319)215(426-234)113(55-274)395-252-185(355)137(307)202(414-252)97(290)70-374-233-169(339)148(318)214(425-233)112(54-273)394-251-184(354)136(306)201(413-251)96(289)69-373-232-168(338)147(317)213(424-232)111(53-272)393-250-183(353)135(305)200(412-250)95(288)68-372-231-167(337)146(316)212(423-231)110(52-271)392-249-182(352)134(304)199(411-249)94(287)67-371-230-166(336)145(315)211(422-230)109(51-270)391-248-181(351)133(303)198(410-248)93(286)66-370-229-165(335)144(314)210(421-229)108(50-269)390-247-180(350)132(302)197(409-247)92(285)65-369-228-164(334)143(313)209(420-228)107(49-268)389-246-179(349)131(301)196(408-246)91(284)64-368-227-163(333)142(312)208(419-227)106(48-267)388-245-178(348)130(300)195(407-245)90(283)63-367-226-162(332)141(311)207(418-226)105(47-266)387-244-177(347)129(299)194(406-244)89(282)42-261/h14,25,27,29,31,33,35,37,39,41,87,89-185,187-252,254-259,261-280,282-362H,15-24,26,28,30,32,34,36,38,40,42-76H2,1-13H3,(H,260,281)(H,363,364)(H,365,366)/b77-14-,78-25-,79-27-,80-29-,81-31-,82-33-,83-35-,84-37-,85-39+,86-41+/t87-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159-,160-,161-,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,187+,188+,189+,190+,191+,192+,193-,194?,195?,196?,197?,198?,199?,200?,201?,202?,203?,204?,205?,206+,207?,208?,209?,210?,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225-,226+,227+,228+,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240-,241?,242?,243?,244+,245+,246+,247+,248+,249+,250+,251+,252+,254+,255+,256+,257+,258+,259+/m0/s1
InChIKey
CORNZXNIJCUBPK-UAPMYHOKSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

6463.4023 Da
Monoisotopic Mass

-47.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6464.409576 311.7
[M+Na]+ 6486.391518 311.7
[M-H]- 6462.395024 311.7
[M+NH4]+ 6481.436123 311.7
[M+K]+ 6502.365458 311.7
[M+H-H2O]+ 6446.399560 311.7
[M+HCOO]- 6508.400501 311.7
[M+CH3COO]- 6522.416151 311.7
[M+Na-2H]- 6484.376966 311.7
[M]+ 6463.40175142 311.7
[M]- 6463.40284858 311.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.