PubChemLite - 21-hdha (C22H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-

InChIKey

IXAMNXQQWDOFMN-NZONWQNASA-N

Compound name

(4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosa-4,7,10,13,16,19-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]+	345.24242	191.9
[M+Na]+	367.22436	193.7
[M-H]-	343.22786	186.9
[M+NH4]+	362.26896	203.9
[M+K]+	383.19830	185.6
[M+H-H2O]+	327.23240	185.5
[M+HCOO]-	389.23334	207.7
[M+CH3COO]-	403.24899	207.7
[M+Na-2H]-	365.20981	187.3
[M]+	344.23459	193.1
[M]-	344.23569	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

191.9

[M+Na]+

367.22436

193.7

[M-H]-

343.22786

186.9

[M+NH4]+

362.26896

203.9

[M+K]+

383.19830

185.6

[M+H-H2O]+

327.23240

185.5

[M+HCOO]-

389.23334

207.7

[M+CH3COO]-

403.24899

207.7

[M+Na-2H]-

365.20981

187.3

[M]+

344.23459

193.1

[M]-

344.23569

193.1

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

21-hdha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe