CID 12314054

(3beta,5alpha,6alpha)-cholest-8-ene-3,6-diol

Structural Information

Molecular Formula
C27H46O2
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3
InChIKey
MPCLLXXLNXORCU-UHFFFAOYSA-N
Compound name
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

402.3498 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 207.8
[M+Na]+ 425.33902 209.2
[M-H]- 401.34252 208.1
[M+NH4]+ 420.38362 226.1
[M+K]+ 441.31296 202.7
[M+H-H2O]+ 385.34706 201.9
[M+HCOO]- 447.34800 210.6
[M+CH3COO]- 461.36365 226.4
[M+Na-2H]- 423.32447 201.2
[M]+ 402.34925 200.8
[M]- 402.35035 200.8
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

No patent data available for this compound.