PubChemLite - Tracylglycerol(24:1/24:1/22:2) (C73H134O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,70H,4-17,19-20,22-24,31-69H2,1-3H3/b21-18-,28-25-,29-26-,30-27-/t70-/m1/s1

InChIKey

RIHBZYMTZVLNFA-QUXDSLHVSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-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]+	1108.0254	360.5
[M+Na]+	1130.0073	363.2
[M-H]-	1106.0108	339.6
[M+NH4]+	1125.0519	368.6
[M+K]+	1145.9813	377.7
[M+H-H2O]+	1090.0154	359.6
[M+HCOO]-	1152.0163	352.7
[M+CH3COO]-	1166.0320	352.2
[M+Na-2H]-	1127.9928	334.3
[M]+	1107.0176	364.4
[M]-	1107.0186	364.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1108.0254

360.5

[M+Na]+

1130.0073

363.2

[M-H]-

1106.0108

339.6

[M+NH4]+

1125.0519

368.6

[M+K]+

1145.9813

377.7

[M+H-H2O]+

1090.0154

359.6

[M+HCOO]-

1152.0163

352.7

[M+CH3COO]-

1166.0320

352.2

[M+Na-2H]-

1127.9928

334.3

[M]+

1107.0176

364.4

[M]-

1107.0186

364.4

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

Tracylglycerol(24:1/24:1/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe