53980-88-4 (C21H36O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(CC1C(=O)O)CCCCCCCC(=O)O

InChI

InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

InChIKey

RYKIXDBAIYMFDV-UHFFFAOYSA-N

Compound name

5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylic 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]+	353.268626	191.7
[M+Na]+	375.250568	192.7
[M-H]-	351.254074	190.2
[M+NH4]+	370.295173	203.2
[M+K]+	391.224508	188.6
[M+H-H2O]+	335.258610	184.5
[M+HCOO]-	397.259551	205.5
[M+CH3COO]-	411.275201	213.5
[M+Na-2H]-	373.236016	186.9
[M]+	352.26080142	193.2
[M]-	352.26189858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.268626

191.7

[M+Na]+

375.250568

192.7

[M-H]-

351.254074

190.2

[M+NH4]+

370.295173

203.2

[M+K]+

391.224508

188.6

[M+H-H2O]+

335.258610

184.5

[M+HCOO]-

397.259551

205.5

[M+CH3COO]-

411.275201

213.5

[M+Na-2H]-

373.236016

186.9

[M]+

352.26080142

193.2

[M]-

352.26189858

193.2

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

53980-88-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe