PubChemLite - Fumaropimaric acid (C24H34O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C[C@@]23CC[C@@H]4[C@@]([C@H]2C[C@@H]1[C@H]([C@@H]3C(=O)O)C(=O)O)(CCC[C@@]4(C)C(=O)O)C

InChI

InChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13-,15+,16+,17+,18+,22-,23+,24-/m0/s1

InChIKey

PXYRCOIAFZBLBN-HQJFNQTASA-N

Compound name

(1S,4R,5R,9R,10R,12R,13R,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic 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]+	419.24281	196.0
[M+Na]+	441.22475	200.6
[M+NH4]+	436.26935	206.3
[M+K]+	457.19869	191.9
[M-H]-	417.22825	191.7
[M+Na-2H]-	439.21020	191.5
[M]+	418.23498	195.4
[M]-	418.23608	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24281

196.0

[M+Na]+

441.22475

200.6

[M+NH4]+

436.26935

206.3

[M+K]+

457.19869

191.9

[M-H]-

417.22825

191.7

[M+Na-2H]-

439.21020

191.5

[M]+

418.23498

195.4

[M]-

418.23608

195.4

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

Fumaropimaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe