PubChemLite - Tracylglycerol(22:2/20:0/18:0) (C63H120O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,61H,4-15,17-18,20-24,26-27,29-60H2,1-3H3/b19-16-,28-25-/t61-/m1/s1

InChIKey

NOYWGHLJUCUPFJ-MBBOPVOTSA-N

Compound name

[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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(22:2/20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe