PubChemLite - 3-hydroxycycloart-24-en-21-oic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H48O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)

InChIKey

ATCKKDRMJPISRM-UHFFFAOYSA-N

Compound name

2-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-6-methylhept-5-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]+	457.36763	211.8
[M+Na]+	479.34957	215.4
[M-H]-	455.35307	214.3
[M+NH4]+	474.39417	228.3
[M+K]+	495.32351	211.5
[M+H-H2O]+	439.35761	208.6
[M+HCOO]-	501.35855	210.4
[M+CH3COO]-	515.37420	235.2
[M+Na-2H]-	477.33502	207.8
[M]+	456.35980	210.1
[M]-	456.36090	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

211.8

[M+Na]+

479.34957

215.4

[M-H]-

455.35307

214.3

[M+NH4]+

474.39417

228.3

[M+K]+

495.32351

211.5

[M+H-H2O]+

439.35761

208.6

[M+HCOO]-

501.35855

210.4

[M+CH3COO]-

515.37420

235.2

[M+Na-2H]-

477.33502

207.8

[M]+

456.35980

210.1

[M]-

456.36090

210.1

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

3-hydroxycycloart-24-en-21-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe