PubChemLite - 38:6(w3) (C38H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H64O2/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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-37H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

FOBIQODNODEPKT-KUBAVDMBSA-N

Compound name

(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-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]+	553.49794	246.2
[M+Na]+	575.47988	253.8
[M-H]-	551.48338	230.1
[M+NH4]+	570.52448	244.1
[M+K]+	591.45382	253.2
[M+H-H2O]+	535.48792	244.6
[M+HCOO]-	597.48886	255.9
[M+CH3COO]-	611.50451	254.6
[M+Na-2H]-	573.46533	231.3
[M]+	552.49011	244.3
[M]-	552.49121	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.49794

246.2

[M+Na]+

575.47988

253.8

[M-H]-

551.48338

230.1

[M+NH4]+

570.52448

244.1

[M+K]+

591.45382

253.2

[M+H-H2O]+

535.48792

244.6

[M+HCOO]-

597.48886

255.9

[M+CH3COO]-

611.50451

254.6

[M+Na-2H]-

573.46533

231.3

[M]+

552.49011

244.3

[M]-

552.49121

244.3

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

38:6(w3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe