PubChemLite - Trioctyldodecyl citrate (C66H128O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)O

InChI

InChI=1S/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3

InChIKey

BIEMOBPNIWQLMF-UHFFFAOYSA-N

Compound name

tris(2-octyldodecyl) 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]+	1033.9734	344.5
[M+Na]+	1055.9553	345.1
[M-H]-	1031.9588	328.7
[M+NH4]+	1050.9999	354.7
[M+K]+	1071.9293	361.3
[M+H-H2O]+	1015.9634	342.5
[M+HCOO]-	1077.9643	330.0
[M+CH3COO]-	1091.9800	340.2
[M+Na-2H]-	1053.9408	319.6
[M]+	1032.9656	350.2
[M]-	1032.9666	350.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1033.9734

344.5

[M+Na]+

1055.9553

345.1

[M-H]-

1031.9588

328.7

[M+NH4]+

1050.9999

354.7

[M+K]+

1071.9293

361.3

[M+H-H2O]+

1015.9634

342.5

[M+HCOO]-

1077.9643

330.0

[M+CH3COO]-

1091.9800

340.2

[M+Na-2H]-

1053.9408

319.6

[M]+

1032.9656

350.2

[M]-

1032.9666

350.2

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

Trioctyldodecyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe