CID 171118706

(25s)-3-oxo-cholest-1,4-dien-26-sulfate

Structural Information

Molecular Formula
C27H42O5S
SMILES
C[C@@H](CCC[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/C27H42O5S/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/h12,14,16,18-19,22-25H,5-11,13,15,17H2,1-4H3,(H,29,30,31)/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
LYXRGKOUQBTMKK-NYJSJAOLSA-N
Compound name
[(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-methylheptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.2753 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.28258 215.9
[M+Na]+ 501.26452 217.6
[M-H]- 477.26802 216.9
[M+NH4]+ 496.30912 231.6
[M+K]+ 517.23846 213.5
[M+H-H2O]+ 461.27256 211.3
[M+HCOO]- 523.27350 216.5
[M+CH3COO]- 537.28915 235.2
[M+Na-2H]- 499.24997 214.4
[M]+ 478.27475 217.2
[M]- 478.27585 217.2
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.