PubChemLite - 18z,21z,24z,27z,30z,33z-hexatriacontahexaenoic acid (C36H60O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

XTVQYBHOOSVJTF-KUBAVDMBSA-N

Compound name

(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-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]+	525.46663	239.4
[M+Na]+	547.44857	247.3
[M-H]-	523.45207	224.0
[M+NH4]+	542.49317	237.4
[M+K]+	563.42251	245.9
[M+H-H2O]+	507.45661	238.0
[M+HCOO]-	569.45755	249.8
[M+CH3COO]-	583.47320	248.9
[M+Na-2H]-	545.43402	225.4
[M]+	524.45880	237.7
[M]-	524.45990	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.46663

239.4

[M+Na]+

547.44857

247.3

[M-H]-

523.45207

224.0

[M+NH4]+

542.49317

237.4

[M+K]+

563.42251

245.9

[M+H-H2O]+

507.45661

238.0

[M+HCOO]-

569.45755

249.8

[M+CH3COO]-

583.47320

248.9

[M+Na-2H]-

545.43402

225.4

[M]+

524.45880

237.7

[M]-

524.45990

237.7

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

18z,21z,24z,27z,30z,33z-hexatriacontahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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