CID 53481409

5beta-cholestan-3alpha,7alpha,26-triol

Structural Information

Molecular Formula
C27H48O3
SMILES
C[C@H](CCCC(C)CO)C1CCC2[C@@]1(CCC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1
InChIKey
OQIJRBFRXGIHMI-KZQGXEQDSA-N
Compound name
(3R,7R,10S,13R)-17-[(2R)-7-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
2
Annotation Hits

2
References

16
Patents

420.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.367626 212.0
[M+Na]+ 443.349568 211.9
[M-H]- 419.353074 210.4
[M+NH4]+ 438.394173 228.8
[M+K]+ 459.323508 205.6
[M+H-H2O]+ 403.357610 206.7
[M+HCOO]- 465.358551 212.0
[M+CH3COO]- 479.374201 226.8
[M+Na-2H]- 441.335016 204.6
[M]+ 420.35980142 203.5
[M]- 420.36089858 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

No patent data available for this compound.