CID 514137

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

Structural Information

Molecular Formula
C29H46O10S2
SMILES
CC(=CCCC(COS(=O)(=O)O)C1CCC2C1(CCC3C2CC=C4C3(C[C@@H]([C@H](C4)OC(=O)C)OS(=O)(=O)O)C)C)C
InChI
InChI=1S/C29H46O10S2/c1-18(2)7-6-8-20(17-37-40(31,32)33)23-11-12-24-22-10-9-21-15-26(38-19(3)30)27(39-41(34,35)36)16-29(21,5)25(22)13-14-28(23,24)4/h7,9,20,22-27H,6,8,10-17H2,1-5H3,(H,31,32,33)(H,34,35,36)/t20?,22?,23?,24?,25?,26-,27-,28?,29?/m0/s1
InChIKey
PXXZDGWQYLJZKP-SUNRXJQVSA-N
Compound name
[(2S,3S)-10,13-dimethyl-17-(6-methyl-1-sulfooxyhept-5-en-2-yl)-2-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.25323 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26051 233.3
[M+Na]+ 641.24245 230.7
[M-H]- 617.24595 230.0
[M+NH4]+ 636.28705 241.6
[M+K]+ 657.21639 229.9
[M+H-H2O]+ 601.25049 232.3
[M+HCOO]- 663.25143 224.2
[M+CH3COO]- 677.26708 253.3
[M+Na-2H]- 639.22790 237.2
[M]+ 618.25268 238.7
[M]- 618.25378 238.7
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.