CID 519281

16544-70-0

Structural Information

Molecular Formula

C₂₄H₄₄O₇

SMILES

CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)O

InChI

InChI=1S/C24H44O7/c1-4-7-10-13-16-29-21(25)19-24(28,23(27)31-18-15-12-9-6-3)20-22(26)30-17-14-11-8-5-2/h28H,4-20H2,1-3H3

InChIKey

AMMPRZCMKXDUNE-UHFFFAOYSA-N

Compound name

trihexyl 2-hydroxypropane-1,2,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2581
Patents: 444.30872 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

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]+	445.31600	212.5
[M+Na]+	467.29794	218.5
[M-H]-	443.30144	207.6
[M+NH4]+	462.34254	218.2
[M+K]+	483.27188	215.9
[M+H-H2O]+	427.30598	212.8
[M+HCOO]-	489.30692	221.0
[M+CH3COO]-	503.32257	230.0
[M+Na-2H]-	465.28339	201.8
[M]+	444.30817	214.4
[M]-	444.30927	214.4

Literature stripe

literature stripe

Patent stripe

patents stripe