PubChemLite - Triisocetyl citrate (C54H104O7)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCC(C)C)(C(=O)OCCCCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C54H104O7/c1-48(2)40-34-28-22-16-10-7-13-19-25-31-37-43-59-51(55)46-54(58,53(57)61-45-39-33-27-21-15-9-12-18-24-30-36-42-50(5)6)47-52(56)60-44-38-32-26-20-14-8-11-17-23-29-35-41-49(3)4/h48-50,58H,7-47H2,1-6H3

InChIKey

COXJMKGEQAWXNP-UHFFFAOYSA-N

Compound name

tris(14-methylpentadecyl) 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	310.6
[M+Na]+	887.76742	313.0
[M-H]-	863.77092	299.0
[M+NH4]+	882.81202	320.6
[M+K]+	903.74136	324.3
[M+H-H2O]+	847.77546	309.5
[M+HCOO]-	909.77640	300.2
[M+CH3COO]-	923.79205	312.2
[M+Na-2H]-	885.75287	289.6
[M]+	864.77765	314.2
[M]-	864.77875	314.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.78548

310.6

[M+Na]+

887.76742

313.0

[M-H]-

863.77092

299.0

[M+NH4]+

882.81202

320.6

[M+K]+

903.74136

324.3

[M+H-H2O]+

847.77546

309.5

[M+HCOO]-

909.77640

300.2

[M+CH3COO]-

923.79205

312.2

[M+Na-2H]-

885.75287

289.6

[M]+

864.77765

314.2

[M]-

864.77875

314.2

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

Triisocetyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe