CID 24852

1,2,4-butanetricarboxylic acid, tri(2-ethylhexyl) ester

Structural Information

Molecular Formula
C31H58O6
SMILES
CCCCC(CC)COC(=O)CCC(CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C31H58O6/c1-7-13-16-25(10-4)22-35-29(32)20-19-28(31(34)37-24-27(12-6)18-15-9-3)21-30(33)36-23-26(11-5)17-14-8-2/h25-28H,7-24H2,1-6H3
InChIKey
YXXMAWRLAMHBIX-UHFFFAOYSA-N
Compound name
tris(2-ethylhexyl) butane-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.42334 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.43062 246.1
[M+Na]+ 549.41256 246.8
[M+NH4]+ 544.45716 251.5
[M+K]+ 565.38650 246.4
[M-H]- 525.41606 238.7
[M+Na-2H]- 547.39801 248.1
[M]+ 526.42279 244.7
[M]- 526.42389 244.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.