CID 44460483

Lambertianin d

Structural Information

Molecular Formula
C164H106O104
SMILES
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C4=C2C(=O)OC2C(COC(=O)C5=CC(=C(C(=C54)O)O)O)OC(C4C2OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O4)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C4=C2C(=O)OC2C(COC(=O)C5=CC(=C(C(=C54)O)O)O)OC(C4C2OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O4)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2
InChIKey
WZQCGDLPTFKQNG-UHFFFAOYSA-N
Compound name
[36-[5-[[36-[5-[[36-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3738.3005 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3739.3078 342.6
[M+Na]+ 3761.2897 343.6
[M+NH4]+ 3756.3343 342.7
[M+K]+ 3777.2637 338.8
[M-H]- 3737.2932 342.9
[M+Na-2H]- 3759.2752 342.1
[M]+ 3738.3000 343.0
[M]- 3738.3010 343.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.