CID 44148161

Isodecyl diisooctyl benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C35H58O6
SMILES
CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC(C)C)C(=O)OCCCCCC(C)C
InChI
InChI=1S/C35H58O6/c1-27(2)18-12-8-7-9-15-23-39-33(36)30-21-22-31(34(37)40-24-16-10-13-19-28(3)4)32(26-30)35(38)41-25-17-11-14-20-29(5)6/h21-22,26-29H,7-20,23-25H2,1-6H3
InChIKey
OLJPONGLJSZZMI-UHFFFAOYSA-N
Compound name
1-O,2-O-bis(6-methylheptyl) 4-O-(8-methylnonyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.42334 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.430616 236.6
[M+Na]+ 597.412558 246.4
[M-H]- 573.416064 231.7
[M+NH4]+ 592.457163 247.8
[M+K]+ 613.386498 245.3
[M+H-H2O]+ 557.420600 241.8
[M+HCOO]- 619.421541 240.7
[M+CH3COO]- 633.437191 262.0
[M+Na-2H]- 595.398006 226.0
[M]+ 574.42279142 238.3
[M]- 574.42388858 238.3
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.