PubChemLite - Tristearyl citrate (C60H116O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3

InChIKey

UKBHVNMEMHTWQO-UHFFFAOYSA-N

Compound name

trioctadecyl 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	330.4
[M+Na]+	971.86135	330.2
[M-H]-	947.86485	311.9
[M+NH4]+	966.90595	335.6
[M+K]+	987.83529	342.5
[M+H-H2O]+	931.86939	326.9
[M+HCOO]-	993.87033	325.0
[M+CH3COO]-	1007.8860	325.2
[M+Na-2H]-	969.84680	305.2
[M]+	948.87158	333.8
[M]-	948.87268	333.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.87941

330.4

[M+Na]+

971.86135

330.2

[M-H]-

947.86485

311.9

[M+NH4]+

966.90595

335.6

[M+K]+

987.83529

342.5

[M+H-H2O]+

931.86939

326.9

[M+HCOO]-

993.87033

325.0

[M+CH3COO]-

1007.8860

325.2

[M+Na-2H]-

969.84680

305.2

[M]+

948.87158

333.8

[M]-

948.87268

333.8

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

Tristearyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe