CID 11954196

(24s)-cholest-5-ene-3beta,7alpha,24-triol

Structural Information

Molecular Formula
C27H46O3
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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
ZNCHPOYZMVVJCK-LIZWOPGQSA-N
Compound name
(3S,7S,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]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

15
Patents

418.3447 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.5
[M+Na]+ 441.33392 211.0
[M-H]- 417.33742 209.3
[M+NH4]+ 436.37852 227.3
[M+K]+ 457.30786 205.3
[M+H-H2O]+ 401.34196 205.5
[M+HCOO]- 463.34290 210.9
[M+CH3COO]- 477.35855 227.4
[M+Na-2H]- 439.31937 203.0
[M]+ 418.34415 202.8
[M]- 418.34525 202.8
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

patents stripe