PubChemLite - 19(20)-epdpe (C22H32O3)

Structural Information

Molecular Formula

SMILES

CCC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

InChI

InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-

InChIKey

OSXOPUBJJDUAOJ-MBYQGORISA-N

Compound name

(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic 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]+	345.24242	188.0
[M+Na]+	367.22436	193.1
[M-H]-	343.22786	189.9
[M+NH4]+	362.26896	195.3
[M+K]+	383.19830	185.8
[M+H-H2O]+	327.23240	180.4
[M+HCOO]-	389.23334	205.5
[M+CH3COO]-	403.24899	212.7
[M+Na-2H]-	365.20981	186.4
[M]+	344.23459	194.7
[M]-	344.23569	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

188.0

[M+Na]+

367.22436

193.1

[M-H]-

343.22786

189.9

[M+NH4]+

362.26896

195.3

[M+K]+

383.19830

185.8

[M+H-H2O]+

327.23240

180.4

[M+HCOO]-

389.23334

205.5

[M+CH3COO]-

403.24899

212.7

[M+Na-2H]-

365.20981

186.4

[M]+

344.23459

194.7

[M]-

344.23569

194.7

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

19(20)-epdpe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe