CID 475560

Methylhederagenin diglycoside sodium sulfate

Structural Information

Molecular Formula
C42H68O30S6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C([C@@]3(C)COS(=O)(=O)O)CCC5(C4CC=C6[C@]5(CCC7(C6CC(CC7)(C)C)C(=O)OC)C)C)C)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C42H68O30S6/c1-22-29(69-75(50,51)52)31(71-77(56,57)58)33(72-78(59,60)61)35(65-22)67-32-30(70-76(53,54)55)25(68-74(47,48)49)20-63-34(32)66-28-12-13-38(4)26(39(28,5)21-64-73(44,45)46)11-14-41(7)27(38)10-9-23-24-19-37(2,3)15-17-42(24,36(43)62-8)18-16-40(23,41)6/h9,22,24-35H,10-21H2,1-8H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/t22-,24?,25-,26?,27?,28?,29-,30-,31+,32+,33+,34-,35-,38?,39+,40+,41?,42?/m0/s1
InChIKey
ABUSKSIVVBZQLS-FEDUKTPPSA-N
Compound name
methyl (6aS,9S)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxy-4,5-disulfooxyoxan-2-yl]oxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1244.2119 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.2192 222.6
[M+Na]+ 1267.2011 231.7
[M-H]- 1243.2046 226.6
[M+NH4]+ 1262.2457 227.3
[M+K]+ 1283.1751 216.5
[M+H-H2O]+ 1227.2092 222.3
[M+HCOO]- 1289.2101 229.5
[M+CH3COO]- 1303.2258 233.1
[M+Na-2H]- 1265.1866 248.8
[M]+ 1244.2114 237.5
[M]- 1244.2124 237.5
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.