PubChemLite - Triglyceride ppop,sn (C51H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,48H,4-20,22-23,25-47H2,1-3H3/b24-21-

InChIKey

QYHNYJZXKFPFKM-FLFQWRMESA-N

Compound name

[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] hexadecanoate

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]+	805.72798	304.8
[M+Na]+	827.70992	309.0
[M-H]-	803.71342	289.2
[M+NH4]+	822.75452	311.9
[M+K]+	843.68386	316.2
[M+H-H2O]+	787.71796	305.5
[M+HCOO]-	849.71890	302.0
[M+CH3COO]-	863.73455	303.0
[M+Na-2H]-	825.69537	284.4
[M]+	804.72015	306.1
[M]-	804.72125	306.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.72798

304.8

[M+Na]+

827.70992

309.0

[M-H]-

803.71342

289.2

[M+NH4]+

822.75452

311.9

[M+K]+

843.68386

316.2

[M+H-H2O]+

787.71796

305.5

[M+HCOO]-

849.71890

302.0

[M+CH3COO]-

863.73455

303.0

[M+Na-2H]-

825.69537

284.4

[M]+

804.72015

306.1

[M]-

804.72125

306.1

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

Triglyceride ppop,sn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe