PubChemLite - Tracylglycerol(18:2/24:0/18:0) (C63H120O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h18,21,27,35,61H,4-17,19-20,22-26,28-34,36-60H2,1-3H3/b21-18-,35-27-/t61-/m1/s1

InChIKey

HQJZLKIOUYEPDB-RVEZQVEJSA-N

Compound name

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropan-2-yl] tetracosanoate

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]+	957.92088	338.0
[M+Na]+	979.90282	340.3
[M-H]-	955.90632	315.9
[M+NH4]+	974.94742	342.7
[M+K]+	995.87676	351.9
[M+H-H2O]+	939.91086	336.9
[M+HCOO]-	1001.9118	333.4
[M+CH3COO]-	1015.9275	330.6
[M+Na-2H]-	977.88827	313.1
[M]+	956.91305	339.8
[M]-	956.91415	339.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.92088

338.0

[M+Na]+

979.90282

340.3

[M-H]-

955.90632

315.9

[M+NH4]+

974.94742

342.7

[M+K]+

995.87676

351.9

[M+H-H2O]+

939.91086

336.9

[M+HCOO]-

1001.9118

333.4

[M+CH3COO]-

1015.9275

330.6

[M+Na-2H]-

977.88827

313.1

[M]+

956.91305

339.8

[M]-

956.91415

339.8

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

Tracylglycerol(18:2/24:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe