90780-52-2 (C22H32O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O

InChI

InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+

InChIKey

SWTYBBUBEPPYCX-VIIQGJSXSA-N

Compound name

(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic 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	191.9
[M+Na]+	367.224358	193.7
[M-H]-	343.227864	186.9
[M+NH4]+	362.268963	203.9
[M+K]+	383.198298	185.6
[M+H-H2O]+	327.232400	185.5
[M+HCOO]-	389.233341	207.7
[M+CH3COO]-	403.248991	207.7
[M+Na-2H]-	365.209806	187.3
[M]+	344.23459142	193.1
[M]-	344.23568858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

191.9

[M+Na]+

367.224358

193.7

[M-H]-

343.227864

186.9

[M+NH4]+

362.268963

203.9

[M+K]+

383.198298

185.6

[M+H-H2O]+

327.232400

185.5

[M+HCOO]-

389.233341

207.7

[M+CH3COO]-

403.248991

207.7

[M+Na-2H]-

365.209806

187.3

[M]+

344.23459142

193.1

[M]-

344.23568858

193.1

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

90780-52-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe