PubChemLite - 4z,7z,10z,13z,16z,19z,22z,25z-octacosaoctaenoic acid (C28H40O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-

InChIKey

SOQKXJABGLKWQX-QNEHAWMZSA-N

Compound name

(4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-4,7,10,13,16,19,22,25-octaenoic 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]+	409.31011	210.3
[M+Na]+	431.29205	211.0
[M-H]-	407.29555	205.7
[M+NH4]+	426.33665	206.9
[M+K]+	447.26599	200.2
[M+H-H2O]+	391.30009	202.9
[M+HCOO]-	453.30103	223.0
[M+CH3COO]-	467.31668	222.6
[M+Na-2H]-	429.27750	204.5
[M]+	408.30228	213.4
[M]-	408.30338	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.31011

210.3

[M+Na]+

431.29205

211.0

[M-H]-

407.29555

205.7

[M+NH4]+

426.33665

206.9

[M+K]+

447.26599

200.2

[M+H-H2O]+

391.30009

202.9

[M+HCOO]-

453.30103

223.0

[M+CH3COO]-

467.31668

222.6

[M+Na-2H]-

429.27750

204.5

[M]+

408.30228

213.4

[M]-

408.30338

213.4

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

4z,7z,10z,13z,16z,19z,22z,25z-octacosaoctaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe