CID 87421689

(24s)-hydroxycholesterol 3-sulfate

Structural Information

Molecular Formula
C27H46O5S
SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H46O5S/c1-17(2)25(28)11-6-18(3)22-9-10-23-21-8-7-19-16-20(32-33(29,30)31)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28H,6,8-16H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
UZRYBCGKNZOEMQ-XWXSNNQWSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

482.3066 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.31388 216.2
[M+Na]+ 505.29582 215.9
[M-H]- 481.29932 215.2
[M+NH4]+ 500.34042 231.0
[M+K]+ 521.26976 212.5
[M+H-H2O]+ 465.30386 212.7
[M+HCOO]- 527.30480 212.6
[M+CH3COO]- 541.32045 235.1
[M+Na-2H]- 503.28127 212.9
[M]+ 482.30605 214.7
[M]- 482.30715 214.7
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

patents stripe