22-hydroxy-25-hydroperoxycycloart-23e-en-3-one (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)C(/C=C/C(C)(C)OO)O

InChI

InChI=1S/C30H48O4/c1-19(21(31)11-13-25(2,3)34-33)20-10-14-28(7)23-9-8-22-26(4,5)24(32)12-15-29(22)18-30(23,29)17-16-27(20,28)6/h11,13,19-23,31,33H,8-10,12,14-18H2,1-7H3/b13-11+/t19-,20+,21?,22-,23-,27+,28-,29+,30-/m0/s1

InChIKey

LGFMDBYEGRWZJF-RNWKAILJSA-N

Compound name

(1S,3R,8R,11S,12S,15R,16R)-15-[(E,2S)-6-hydroperoxy-3-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

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]+	473.362536	215.5
[M+Na]+	495.344478	219.3
[M-H]-	471.347984	217.9
[M+NH4]+	490.389083	231.4
[M+K]+	511.318418	216.5
[M+H-H2O]+	455.352520	213.1
[M+HCOO]-	517.353461	213.6
[M+CH3COO]-	531.369111	236.8
[M+Na-2H]-	493.329926	214.6
[M]+	472.35471142	215.7
[M]-	472.35580858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

215.5

[M+Na]+

495.344478

219.3

[M-H]-

471.347984

217.9

[M+NH4]+

490.389083

231.4

[M+K]+

511.318418

216.5

[M+H-H2O]+

455.352520

213.1

[M+HCOO]-

517.353461

213.6

[M+CH3COO]-

531.369111

236.8

[M+Na-2H]-

493.329926

214.6

[M]+

472.35471142

215.7

[M]-

472.35580858

215.7

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

22-hydroxy-25-hydroperoxycycloart-23e-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe