PubChemLite - 1-(9z-heptadecenoyl)-2-(9z-octadecenoyl)-3-(9z,12z-octadecadienoyl)-sn-glycerol (C56H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,53H,4-15,17-18,20-23,30-52H2,1-3H3/b19-16-,27-24-,28-25-,29-26-/t53-/m1/s1

InChIKey

VESVDAJIPQIOEH-NAAHWEMHSA-N

Compound name

[(2R)-1-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

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]+	869.75928	313.8
[M+Na]+	891.74122	319.1
[M-H]-	867.74472	298.9
[M+NH4]+	886.78582	321.8
[M+K]+	907.71516	326.8
[M+H-H2O]+	851.74926	314.2
[M+HCOO]-	913.75020	311.7
[M+CH3COO]-	927.76585	312.4
[M+Na-2H]-	889.72667	293.1
[M]+	868.75145	315.0
[M]-	868.75255	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.75928

313.8

[M+Na]+

891.74122

319.1

[M-H]-

867.74472

298.9

[M+NH4]+

886.78582

321.8

[M+K]+

907.71516

326.8

[M+H-H2O]+

851.74926

314.2

[M+HCOO]-

913.75020

311.7

[M+CH3COO]-

927.76585

312.4

[M+Na-2H]-

889.72667

293.1

[M]+

868.75145

315.0

[M]-

868.75255

315.0

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

1-(9z-heptadecenoyl)-2-(9z-octadecenoyl)-3-(9z,12z-octadecadienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe