Chebi:140290 (C22H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O3/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/h3,5-8,10,12,14-15,18,20-21H,2,4,9,11,13,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,14-3-,18-15+/t20-,21-/m0/s1

InChIKey

AVAZFRKFZXNPMT-HWOJEQMHSA-N

Compound name

(7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-7,10,12,14-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]+	345.242416	188.0
[M+Na]+	367.224358	193.1
[M-H]-	343.227864	189.9
[M+NH4]+	362.268963	195.3
[M+K]+	383.198298	185.8
[M+H-H2O]+	327.232400	180.4
[M+HCOO]-	389.233341	205.5
[M+CH3COO]-	403.248991	212.7
[M+Na-2H]-	365.209806	186.4
[M]+	344.23459142	194.7
[M]-	344.23568858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

188.0

[M+Na]+

367.224358

193.1

[M-H]-

343.227864

189.9

[M+NH4]+

362.268963

195.3

[M+K]+

383.198298

185.8

[M+H-H2O]+

327.232400

180.4

[M+HCOO]-

389.233341

205.5

[M+CH3COO]-

403.248991

212.7

[M+Na-2H]-

365.209806

186.4

[M]+

344.23459142

194.7

[M]-

344.23568858

194.7

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

Chebi:140290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe