PubChemLite - 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]+	353.26863	191.7
[M+Na]+	375.25057	192.7
[M-H]-	351.25407	190.2
[M+NH4]+	370.29517	203.2
[M+K]+	391.22451	188.6
[M+H-H2O]+	335.25861	184.5
[M+HCOO]-	397.25955	205.5
[M+CH3COO]-	411.27520	213.5
[M+Na-2H]-	373.23602	186.9
[M]+	352.26080	193.2
[M]-	352.26190	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.26863

191.7

[M+Na]+

375.25057

192.7

[M-H]-

351.25407

190.2

[M+NH4]+

370.29517

203.2

[M+K]+

391.22451

188.6

[M+H-H2O]+

335.25861

184.5

[M+HCOO]-

397.25955

205.5

[M+CH3COO]-

411.27520

213.5

[M+Na-2H]-

373.23602

186.9

[M]+

352.26080

193.2

[M]-

352.26190

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

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