CID 49768182

Sulfated .beta.cd-azt

Structural Information

Molecular Formula
C56H85N5O101S20
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCC(=O)OCC3C4C(C(C(O3)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(OC(C(C7OS(=O)(=O)O)OS(=O)(=O)O)OC8C(OC(C(C8OS(=O)(=O)O)OS(=O)(=O)O)OC9C(OC(C(C9OS(=O)(=O)O)OS(=O)(=O)O)OC1C(OC(O4)C(C1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C56H85N5O101S20/c1-14-5-61(56(65)58-48(14)64)24-4-15(59-60-57)16(134-24)6-126-25(62)2-3-26(63)127-7-17-27-34(149-169(84,85)86)41(156-176(105,106)107)49(135-17)143-28-18(8-128-163(66,67)68)137-51(43(158-178(111,112)113)35(28)150-170(87,88)89)145-30-20(10-130-165(72,73)74)139-53(45(160-180(117,118)119)37(30)152-172(93,94)95)147-32-22(12-132-167(78,79)80)141-55(47(162-182(123,124)125)39(32)154-174(99,100)101)148-33-23(13-133-168(81,82)83)140-54(46(161-181(120,121)122)40(33)155-175(102,103)104)146-31-21(11-131-166(75,76)77)138-52(44(159-179(114,115)116)38(31)153-173(96,97)98)144-29-19(9-129-164(69,70)71)136-50(142-27)42(157-177(108,109)110)36(29)151-171(90,91)92/h5,15-24,27-47,49-55H,2-4,6-13H2,1H3,(H,58,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)/t15-,16+,17?,18?,19?,20?,21?,22?,23?,24+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52?,53?,54?,55?/m0/s1
InChIKey
OVKSTTOTTKZMTR-BNFXOFNFSA-N
Compound name
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3082.6084 Da
Monoisotopic Mass

-21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3083.6157 311.6
[M+Na]+ 3105.5976 311.9
[M-H]- 3081.6011 311.8
[M+NH4]+ 3100.6422 311.7
[M+K]+ 3121.5716 311.7
[M+H-H2O]+ 3065.6057 311.7
[M+HCOO]- 3127.6066 311.7
[M+CH3COO]- 3141.6223 311.7
[M+Na-2H]- 3103.5831 311.8
[M]+ 3082.6079 311.8
[M]- 3082.6089 311.8
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.