PubChemLite - 23-hydroxy-3-oxocycloart-24-en-26-oic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16-

InChIKey

WQMAGDSBYCIARL-MNDPQUGUSA-N

Compound name

(Z)-4-hydroxy-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-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]+	471.34688	213.0
[M+Na]+	493.32882	216.3
[M-H]-	469.33232	215.3
[M+NH4]+	488.37342	228.7
[M+K]+	509.30276	213.2
[M+H-H2O]+	453.33686	210.7
[M+HCOO]-	515.33780	210.8
[M+CH3COO]-	529.35345	237.5
[M+Na-2H]-	491.31427	208.7
[M]+	470.33905	211.7
[M]-	470.34015	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

213.0

[M+Na]+

493.32882

216.3

[M-H]-

469.33232

215.3

[M+NH4]+

488.37342

228.7

[M+K]+

509.30276

213.2

[M+H-H2O]+

453.33686

210.7

[M+HCOO]-

515.33780

210.8

[M+CH3COO]-

529.35345

237.5

[M+Na-2H]-

491.31427

208.7

[M]+

470.33905

211.7

[M]-

470.34015

211.7

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

23-hydroxy-3-oxocycloart-24-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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