CID 124190594

(24s)-hydroxycholesterol 24-sulfate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 212.7
[M+Na]+ 505.29582 215.9
[M+NH4]+ 500.34042 221.2
[M+K]+ 521.26976 208.7
[M-H]- 481.29932 211.0
[M+Na-2H]- 503.28127 211.7
[M]+ 482.30605 213.0
[M]- 482.30715 213.0
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