PubChemLite - Trioleyl citrate (C60H110O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC/C=C\CCCCCCCC)CC(=O)OCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C60H110O7/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/h25-30,64H,4-24,31-56H2,1-3H3/b28-25-,29-26-,30-27-

InChIKey

NELZVYZKKXHHAB-IUPFWZBJSA-N

Compound name

tris[(Z)-octadec-9-enyl] 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]+	943.83241	323.7
[M+Na]+	965.81435	325.4
[M-H]-	941.81785	307.7
[M+NH4]+	960.85895	329.8
[M+K]+	981.78829	336.2
[M+H-H2O]+	925.82239	320.4
[M+HCOO]-	987.82333	320.9
[M+CH3COO]-	1001.8390	322.4
[M+Na-2H]-	963.79980	300.0
[M]+	942.82458	326.5
[M]-	942.82568	326.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.83241

323.7

[M+Na]+

965.81435

325.4

[M-H]-

941.81785

307.7

[M+NH4]+

960.85895

329.8

[M+K]+

981.78829

336.2

[M+H-H2O]+

925.82239

320.4

[M+HCOO]-

987.82333

320.9

[M+CH3COO]-

1001.8390

322.4

[M+Na-2H]-

963.79980

300.0

[M]+

942.82458

326.5

[M]-

942.82568

326.5

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

Trioleyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe