PubChemLite - Cholesterol hydroperoxide (C27H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[C@]4([C@@]3(CC[C@@H](C4)O)C)OO)C

InChI

InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1

InChIKey

CUIXDAUTEMBARD-JLLCDCETSA-N

Compound name

(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.35198	208.3
[M+Na]+	441.33392	214.0
[M+NH4]+	436.37852	220.2
[M+K]+	457.30786	203.7
[M-H]-	417.33742	209.2
[M+Na-2H]-	439.31937	208.9
[M]+	418.34415	209.6
[M]-	418.34525	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

208.3

[M+Na]+

441.33392

214.0

[M+NH4]+

436.37852

220.2

[M+K]+

457.30786

203.7

[M-H]-

417.33742

209.2

[M+Na-2H]-

439.31937

208.9

[M]+

418.34415

209.6

[M]-

418.34525

209.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cholesterol hydroperoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe