PubChemLite - Trihexadecyl citrate (C54H104O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C54H104O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-51(55)49-54(58,53(57)61-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-52(56)60-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58H,4-50H2,1-3H3

InChIKey

PFSILXVOQAJFIK-UHFFFAOYSA-N

Compound name

trihexadecyl 2-hydroxypropane-1,2,3-tricarboxylate

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]+	865.78548	312.8
[M+Na]+	887.76742	313.6
[M-H]-	863.77092	296.6
[M+NH4]+	882.81202	318.0
[M+K]+	903.74136	323.4
[M+H-H2O]+	847.77546	309.8
[M+HCOO]-	909.77640	309.6
[M+CH3COO]-	923.79205	310.7
[M+Na-2H]-	885.75287	289.7
[M]+	864.77765	315.4
[M]-	864.77875	315.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.78548

312.8

[M+Na]+

887.76742

313.6

[M-H]-

863.77092

296.6

[M+NH4]+

882.81202

318.0

[M+K]+

903.74136

323.4

[M+H-H2O]+

847.77546

309.8

[M+HCOO]-

909.77640

309.6

[M+CH3COO]-

923.79205

310.7

[M+Na-2H]-

885.75287

289.7

[M]+

864.77765

315.4

[M]-

864.77875

315.4

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

Trihexadecyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe