PubChemLite - Cholesterol 7-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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C

InChI

InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

InChIKey

KJIGLXGIVLBXCF-RVOWOUOISA-N

Compound name

(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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	208.5
[M+Na]+	441.33392	214.6
[M+NH4]+	436.37852	219.1
[M+K]+	457.30786	206.1
[M-H]-	417.33742	209.6
[M+Na-2H]-	439.31937	207.5
[M]+	418.34415	209.7
[M]-	418.34525	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

208.5

[M+Na]+

441.33392

214.6

[M+NH4]+

436.37852

219.1

[M+K]+

457.30786

206.1

[M-H]-

417.33742

209.6

[M+Na-2H]-

439.31937

207.5

[M]+

418.34415

209.7

[M]-

418.34525

209.7

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

Cholesterol 7-hydroperoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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