PubChemLite - Tracylglycerol(22:1/22:0/24:1) (C71H134O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,68H,4-24,27,30-67H2,1-3H3/b28-25-,29-26-/t68-/m0/s1

InChIKey

PWYGJYVHPNWPJM-SXYWUVMPSA-N

Compound name

[(2R)-2-docosanoyloxy-3-[(Z)-docos-13-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]+	1084.0254	359.6
[M+Na]+	1106.0073	361.4
[M-H]-	1082.0108	337.8
[M+NH4]+	1101.0519	367.2
[M+K]+	1121.9813	376.1
[M+H-H2O]+	1066.0154	358.8
[M+HCOO]-	1128.0163	350.8
[M+CH3COO]-	1142.0320	349.3
[M+Na-2H]-	1103.9928	333.1
[M]+	1083.0176	363.6
[M]-	1083.0186	363.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1084.0254

359.6

[M+Na]+

1106.0073

361.4

[M-H]-

1082.0108

337.8

[M+NH4]+

1101.0519

367.2

[M+K]+

1121.9813

376.1

[M+H-H2O]+

1066.0154

358.8

[M+HCOO]-

1128.0163

350.8

[M+CH3COO]-

1142.0320

349.3

[M+Na-2H]-

1103.9928

333.1

[M]+

1083.0176

363.6

[M]-

1083.0186

363.6

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

Tracylglycerol(22:1/22:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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