CID 3080672

7-dehydrocholesterol-3-sulfate ester

Structural Information

Molecular Formula
C27H44O4S
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
InChIKey
NKPUIOFQRISSOL-DDPQNLDTSA-N
Compound name
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.29602 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.30330 214.1
[M+Na]+ 487.28524 215.9
[M-H]- 463.28874 215.1
[M+NH4]+ 482.32984 230.7
[M+K]+ 503.25918 211.5
[M+H-H2O]+ 447.29328 209.4
[M+HCOO]- 509.29422 214.3
[M+CH3COO]- 523.30987 233.8
[M+Na-2H]- 485.27069 211.9
[M]+ 464.29547 214.6
[M]- 464.29657 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.