CID 14017143

Cholesterol-6alpha-hydroperoxide

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C[C@H](CC[C@]34C)O)OO)C
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1
InChIKey
ZBPNFHYFNDMGAR-MEAJOKFQSA-N
Compound name
(3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

418.3447 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.6
[M+Na]+ 441.33392 211.8
[M-H]- 417.33742 210.8
[M+NH4]+ 436.37852 228.2
[M+K]+ 457.30786 206.1
[M+H-H2O]+ 401.34196 204.7
[M+HCOO]- 463.34290 213.6
[M+CH3COO]- 477.35855 228.5
[M+Na-2H]- 439.31937 204.5
[M]+ 418.34415 205.2
[M]- 418.34525 205.2
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

patents stripe