PubChemLite - Triisostearyl citrate (C60H116O7)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCC(C)C)(C(=O)OCCCCCCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3

InChIKey

ICWQKCGSIHTZNI-UHFFFAOYSA-N

Compound name

tris(16-methylheptadecyl) 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]+	949.87941	328.0
[M+Na]+	971.86135	329.5
[M-H]-	947.86485	314.3
[M+NH4]+	966.90595	338.1
[M+K]+	987.83529	343.2
[M+H-H2O]+	931.86939	326.4
[M+HCOO]-	993.87033	315.5
[M+CH3COO]-	1007.8860	326.5
[M+Na-2H]-	969.84680	305.0
[M]+	948.87158	332.5
[M]-	948.87268	332.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.87941

328.0

[M+Na]+

971.86135

329.5

[M-H]-

947.86485

314.3

[M+NH4]+

966.90595

338.1

[M+K]+

987.83529

343.2

[M+H-H2O]+

931.86939

326.4

[M+HCOO]-

993.87033

315.5

[M+CH3COO]-

1007.8860

326.5

[M+Na-2H]-

969.84680

305.0

[M]+

948.87158

332.5

[M]-

948.87268

332.5

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

Triisostearyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe