PubChemLite - Delta2-tha (C24H34O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19,22-23H,2,5,8,11,14,17,20-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,23-22+

InChIKey

CAOQRBMKUULMGN-AWZVLNPTSA-N

Compound name

(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenoic 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]+	355.26318	194.9
[M+Na]+	377.24512	196.9
[M-H]-	353.24862	191.0
[M+NH4]+	372.28972	207.3
[M+K]+	393.21906	187.6
[M+H-H2O]+	337.25316	188.1
[M+HCOO]-	399.25410	212.5
[M+CH3COO]-	413.26975	212.1
[M+Na-2H]-	375.23057	191.1
[M]+	354.25535	197.2
[M]-	354.25645	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.26318

194.9

[M+Na]+

377.24512

196.9

[M-H]-

353.24862

191.0

[M+NH4]+

372.28972

207.3

[M+K]+

393.21906

187.6

[M+H-H2O]+

337.25316

188.1

[M+HCOO]-

399.25410

212.5

[M+CH3COO]-

413.26975

212.1

[M+Na-2H]-

375.23057

191.1

[M]+

354.25535

197.2

[M]-

354.25645

197.2

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

Delta2-tha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe