PubChemLite - Dg(18:2(9z,12z)/18:3(9z,12z,15z)/0:0) (C39H66O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40H,3-5,7,9-10,15-16,21-36H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1

InChIKey

PGXBELQFNRPKBC-WBVIKXMWSA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	615.49828	256.0
[M+Na]+	637.48022	263.0
[M-H]-	613.48372	244.8
[M+NH4]+	632.52482	259.5
[M+K]+	653.45416	263.5
[M+H-H2O]+	597.48826	256.1
[M+HCOO]-	659.48920	261.0
[M+CH3COO]-	673.50485	263.2
[M+Na-2H]-	635.46567	240.9
[M]+	614.49045	254.5
[M]-	614.49155	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.49828

256.0

[M+Na]+

637.48022

263.0

[M-H]-

613.48372

244.8

[M+NH4]+

632.52482

259.5

[M+K]+

653.45416

263.5

[M+H-H2O]+

597.48826

256.1

[M+HCOO]-

659.48920

261.0

[M+CH3COO]-

673.50485

263.2

[M+Na-2H]-

635.46567

240.9

[M]+

614.49045

254.5

[M]-

614.49155

254.5

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

Dg(18:2(9z,12z)/18:3(9z,12z,15z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe