CID 5284197

5beta-cholestane-3alpha,7alpha,25-triol

Structural Information

Molecular Formula
C27H48O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey
UROPIWALBBMYRP-JTKZRGNMSA-N
Compound name
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1
Patents

420.36035 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 211.8
[M+Na]+ 443.34957 212.4
[M-H]- 419.35307 210.4
[M+NH4]+ 438.39417 228.8
[M+K]+ 459.32351 206.3
[M+H-H2O]+ 403.35761 207.2
[M+HCOO]- 465.35855 211.3
[M+CH3COO]- 479.37420 226.5
[M+Na-2H]- 441.33502 207.1
[M]+ 420.35980 203.7
[M]- 420.36090 203.7
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

No patent data available for this compound.