CID 514139

Cholest-24-ene-2,3,21-triol, 3,21-bis(hydrogen sulfate), (2b,3a,5a)-

Structural Information

Molecular Formula
C27H46O9S2
SMILES
CC(=CCC[C@@H](COS(=O)(=O)O)C1CCC2C1(CCC3C2CC[C@@H]4C3(C[C@@H]([C@H](C4)OS(=O)(=O)O)O)C)C)C
InChI
InChI=1S/C27H46O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-25(36-38(32,33)34)24(28)15-27(19,4)23(20)12-13-26(21,22)3/h6,18-25,28H,5,7-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18-,19-,20?,21?,22?,23?,24-,25-,26?,27?/m0/s1
InChIKey
WQJNJHSFEXYHDA-VYLFMDCESA-N
Compound name
[(2S,3S,5S)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2583 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26558 225.3
[M+Na]+ 601.24752 222.9
[M-H]- 577.25102 220.6
[M+NH4]+ 596.29212 234.8
[M+K]+ 617.22146 220.7
[M+H-H2O]+ 561.25556 224.6
[M+HCOO]- 623.25650 214.6
[M+CH3COO]- 637.27215 244.6
[M+Na-2H]- 599.23297 228.9
[M]+ 578.25775 227.1
[M]- 578.25885 227.1
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.