PubChemLite - 1-vaccenoyl-2-pentadecanoyl-3-meadoyl-glycerol (C56H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h20,23,25,27,30,32,37,40,53H,4-19,21-22,24,26,28-29,31,33-36,38-39,41-52H2,1-3H3/b23-20-,27-25-,32-30-,40-37-/t53-/m0/s1

InChIKey

DDGHHAZJFCBRHJ-IYSXAYJMSA-N

Compound name

[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	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-vaccenoyl-2-pentadecanoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe