(3b,22s,24e)-3,22-dihydroxycycloart-24-en-26-oic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(C/C=C(/C)\C(=O)O)O

InChI

InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7-

InChIKey

WCKMOTWOWWZGCU-WSVATBPTSA-N

Compound name

(Z)-5-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid

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	213.5
[M+Na]+	495.344478	216.3
[M-H]-	471.347984	214.5
[M+NH4]+	490.389083	228.6
[M+K]+	511.318418	213.0
[M+H-H2O]+	455.352520	211.7
[M+HCOO]-	517.353461	209.8
[M+CH3COO]-	531.369111	236.2
[M+Na-2H]-	493.329926	209.0
[M]+	472.35471142	211.4
[M]-	472.35580858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

213.5

[M+Na]+

495.344478

216.3

[M-H]-

471.347984

214.5

[M+NH4]+

490.389083

228.6

[M+K]+

511.318418

213.0

[M+H-H2O]+

455.352520

211.7

[M+HCOO]-

517.353461

209.8

[M+CH3COO]-

531.369111

236.2

[M+Na-2H]-

493.329926

209.0

[M]+

472.35471142

211.4

[M]-

472.35580858

211.4

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

(3b,22s,24e)-3,22-dihydroxycycloart-24-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe