PubChemLite - 1,3-digamma linolenin (C39H64O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-

InChIKey

LZSJCSQKHQTZID-HUYIQXHZSA-N

Compound name

[2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	613.48268	255.7
[M+Na]+	635.46462	258.6
[M+NH4]+	630.50922	256.1
[M+K]+	651.43856	258.4
[M-H]-	611.46812	244.5
[M+Na-2H]-	633.45007	256.0
[M]+	612.47485	253.2
[M]-	612.47595	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.48268

255.7

[M+Na]+

635.46462

258.6

[M+NH4]+

630.50922

256.1

[M+K]+

651.43856

258.4

[M-H]-

611.46812

244.5

[M+Na-2H]-

633.45007

256.0

[M]+

612.47485

253.2

[M]-

612.47595

253.2

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

1,3-digamma linolenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe