CID 514136

Cholesta-5,24-diene-2,3,21-triol, 2,21-bis(hydrogen sulfate), (2b,3a)-

Structural Information

Molecular Formula
C27H44O9S2
SMILES
CC(=CCCC(COS(=O)(=O)O)C1CCC2C1(CCC3C2CC=C4C3(C[C@@H]([C@H](C4)O)OS(=O)(=O)O)C)C)C
InChI
InChI=1S/C27H44O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-24(28)25(36-38(32,33)34)15-27(19,4)23(20)12-13-26(21,22)3/h6,8,18,20-25,28H,5,7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18?,20?,21?,22?,23?,24-,25-,26?,27?/m0/s1
InChIKey
FMQHJBSOFSWYOP-WOLMNOQLSA-N
Compound name
[(2S,3S)-3-hydroxy-10,13-dimethyl-17-(6-methyl-1-sulfooxyhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2427 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.24998 225.4
[M+Na]+ 599.23192 223.9
[M-H]- 575.23542 221.2
[M+NH4]+ 594.27652 235.0
[M+K]+ 615.20586 221.6
[M+H-H2O]+ 559.23996 224.4
[M+HCOO]- 621.24090 216.1
[M+CH3COO]- 635.25655 244.1
[M+Na-2H]- 597.21737 229.5
[M]+ 576.24215 228.4
[M]- 576.24325 228.4
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.