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	309.4
[M+Na]+	827.70992	308.8
[M+NH4]+	822.75452	311.6
[M+K]+	843.68386	311.8
[M-H]-	803.71342	292.6
[M+Na-2H]-	825.69537	304.3
[M]+	804.72015	305.6
[M]-	804.72125	305.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.72798

309.4

[M+Na]+

827.70992

308.8

[M+NH4]+

822.75452

311.6

[M+K]+

843.68386

311.8

[M-H]-

803.71342

292.6

[M+Na-2H]-

825.69537

304.3

[M]+

804.72015

305.6

[M]-

804.72125

305.6

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