CID 171118705

(25s)-3-oxo-cholest-1,4,22e-trien-26-sulfate

Structural Information

Molecular Formula
C27H40O5S
SMILES
C[C@@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)COS(=O)(=O)O
InChI
InChI=1S/C27H40O5S/c1-18(17-32-33(29,30)31)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(28)12-14-26(20,3)25(22)13-15-27(23,24)4/h5,7,12,14,16,18-19,22-25H,6,8-11,13,15,17H2,1-4H3,(H,29,30,31)/b7-5+/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
VBBYRSZVERUHLF-WYYIOAHNSA-N
Compound name
[(E,2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.25964 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.26692 215.1
[M+Na]+ 499.24886 217.3
[M-H]- 475.25236 216.2
[M+NH4]+ 494.29346 231.0
[M+K]+ 515.22280 212.5
[M+H-H2O]+ 459.25690 210.7
[M+HCOO]- 521.25784 215.9
[M+CH3COO]- 535.27349 234.0
[M+Na-2H]- 497.23431 213.6
[M]+ 476.25909 215.8
[M]- 476.26019 215.8
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.