87893-55-8 (C20H28O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O

InChI

InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1

InChIKey

VHRUMKCAEVRUBK-GODQJPCRSA-N

Compound name

(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-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]+	317.211136	181.7
[M+Na]+	339.193078	186.0
[M-H]-	315.196584	182.3
[M+NH4]+	334.237683	197.4
[M+K]+	355.167018	179.7
[M+H-H2O]+	299.201120	175.3
[M+HCOO]-	361.202061	200.9
[M+CH3COO]-	375.217711	205.2
[M+Na-2H]-	337.178526	177.8
[M]+	316.20331142	183.6
[M]-	316.20440858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

181.7

[M+Na]+

339.193078

186.0

[M-H]-

315.196584

182.3

[M+NH4]+

334.237683

197.4

[M+K]+

355.167018

179.7

[M+H-H2O]+

299.201120

175.3

[M+HCOO]-

361.202061

200.9

[M+CH3COO]-

375.217711

205.2

[M+Na-2H]-

337.178526

177.8

[M]+

316.20331142

183.6

[M]-

316.20440858

183.6

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

87893-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe