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
3
Annotation Hits

2
References

20
Patents

420.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 209.6
[M+Na]+ 443.34957 214.2
[M+NH4]+ 438.39417 219.7
[M+K]+ 459.32351 206.1
[M-H]- 419.35307 209.9
[M+Na-2H]- 441.33502 207.1
[M]+ 420.35980 210.2
[M]- 420.36090 210.2
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

No patent data available for this compound.