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 238.6
[M+Na]+ 549.41256 247.0
[M-H]- 525.41606 234.3
[M+NH4]+ 544.45716 250.4
[M+K]+ 565.38650 248.2
[M+H-H2O]+ 509.42060 243.0
[M+HCOO]- 571.42154 235.5
[M+CH3COO]- 585.43719 253.0
[M+Na-2H]- 547.39801 227.9
[M]+ 526.42279 240.3
[M]- 526.42389 240.3
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.