CID 52931393

24-hydroperoxy-24-vinyl-cholest-5-en-3beta-ol

Structural Information

Molecular Formula
C29H50O3
SMILES
C[C@H](CCC(C=C)(C(C)C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C29H50O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,19-26,30-31H,1,8-18H2,2-6H3/t20-,21?,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1
InChIKey
YVYRGSJZQBXVTI-GEDKJGFMSA-N
Compound name
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 219.0
[M+Na]+ 469.36522 218.0
[M-H]- 445.36872 218.0
[M+NH4]+ 464.40982 235.0
[M+K]+ 485.33916 212.2
[M+H-H2O]+ 429.37326 213.7
[M+HCOO]- 491.37420 218.3
[M+CH3COO]- 505.38985 233.3
[M+Na-2H]- 467.35067 213.0
[M]+ 446.37545 211.3
[M]- 446.37655 211.3
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.