PubChemLite - 1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol (C48H94O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI

InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3

InChIKey

KVQANZNUZBQHOF-UHFFFAOYSA-N

Compound name

[2-(13-methyltetradecanoyloxy)-3-(13-methyltetradecoxy)propyl] 13-methyltetradecanoate

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]+	751.71742	295.2
[M+Na]+	773.69936	300.3
[M-H]-	749.70286	281.6
[M+NH4]+	768.74396	304.2
[M+K]+	789.67330	308.3
[M+H-H2O]+	733.70740	297.1
[M+HCOO]-	795.70834	287.0
[M+CH3COO]-	809.72399	297.2
[M+Na-2H]-	771.68481	276.7
[M]+	750.70959	296.8
[M]-	750.71069	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.71742

295.2

[M+Na]+

773.69936

300.3

[M-H]-

749.70286

281.6

[M+NH4]+

768.74396

304.2

[M+K]+

789.67330

308.3

[M+H-H2O]+

733.70740

297.1

[M+HCOO]-

795.70834

287.0

[M+CH3COO]-

809.72399

297.2

[M+Na-2H]-

771.68481

276.7

[M]+

750.70959

296.8

[M]-

750.71069

296.8

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

1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe