Chebi:140346 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H]1/C(=C\C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O)/O1

InChI

InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,18,20H,2,4,9-10,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-,21-18+/t20-/m1/s1

InChIKey

GNNVMCUWAZZAPX-DUDYUTRASA-N

Compound name

(4Z,7Z,10Z,13Z,15E)-15-[(3R)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]pentadeca-4,7,10,13-tetraenoic 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]+	343.226756	186.9
[M+Na]+	365.208698	192.4
[M-H]-	341.212204	189.0
[M+NH4]+	360.253303	194.4
[M+K]+	381.182638	184.5
[M+H-H2O]+	325.216740	179.5
[M+HCOO]-	387.217681	204.6
[M+CH3COO]-	401.233331	211.4
[M+Na-2H]-	363.194146	185.4
[M]+	342.21893142	192.9
[M]-	342.22002858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

186.9

[M+Na]+

365.208698

192.4

[M-H]-

341.212204

189.0

[M+NH4]+

360.253303

194.4

[M+K]+

381.182638

184.5

[M+H-H2O]+

325.216740

179.5

[M+HCOO]-

387.217681

204.6

[M+CH3COO]-

401.233331

211.4

[M+Na-2H]-

363.194146

185.4

[M]+

342.21893142

192.9

[M]-

342.22002858

192.9

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

Chebi:140346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe