CID 5283626

Cholest-5-en-3beta,7alpha,12alpha-triol

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h14,16-17,19-25,28-30H,6-13,15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
PMXUHALEAGDHAV-PLQODDGESA-N
Compound name
(3S,7S,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

418.3447 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.1
[M+Na]+ 441.33392 211.8
[M-H]- 417.33742 209.3
[M+NH4]+ 436.37852 227.3
[M+K]+ 457.30786 205.5
[M+H-H2O]+ 401.34196 205.1
[M+HCOO]- 463.34290 211.5
[M+CH3COO]- 477.35855 227.7
[M+Na-2H]- 439.31937 203.2
[M]+ 418.34415 203.5
[M]- 418.34525 203.5
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