CID 129011073

Cholestanol 7alpha,8alpha-epoxide

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1
InChIKey
JUEGMZBKIWIYAP-JGSBZTSISA-N
Compound name
(1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 201.5
[M+Na]+ 425.33902 204.9
[M-H]- 401.34252 205.4
[M+NH4]+ 420.38362 216.4
[M+K]+ 441.31296 201.5
[M+H-H2O]+ 385.34706 195.9
[M+HCOO]- 447.34800 202.3
[M+CH3COO]- 461.36365 207.3
[M+Na-2H]- 423.32447 198.1
[M]+ 402.34925 199.8
[M]- 402.35035 199.8
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.