PubChemLite - Fa 40:6 (C40H68O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40(41)42/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-39H2,1H3,(H,41,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

MTFKNULUZHJPFJ-KUBAVDMBSA-N

Compound name

(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-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]+	581.52918	252.9
[M+Na]+	603.51112	260.1
[M-H]-	579.51462	236.0
[M+NH4]+	598.55572	250.7
[M+K]+	619.48506	260.3
[M+H-H2O]+	563.51916	251.0
[M+HCOO]-	625.52010	261.8
[M+CH3COO]-	639.53575	260.3
[M+Na-2H]-	601.49657	237.2
[M]+	580.52135	250.9
[M]-	580.52245	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.52918

252.9

[M+Na]+

603.51112

260.1

[M-H]-

579.51462

236.0

[M+NH4]+

598.55572

250.7

[M+K]+

619.48506

260.3

[M+H-H2O]+

563.51916

251.0

[M+HCOO]-

625.52010

261.8

[M+CH3COO]-

639.53575

260.3

[M+Na-2H]-

601.49657

237.2

[M]+

580.52135

250.9

[M]-

580.52245

250.9

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

Fa 40:6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe