CID 44149746

Isotridecyl isoundecyl phthalate

Structural Information

Molecular Formula
C32H54O4
SMILES
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC(C)C
InChI
InChI=1S/C32H54O4/c1-27(2)21-15-11-7-5-6-9-13-19-25-35-31(33)29-23-17-18-24-30(29)32(34)36-26-20-14-10-8-12-16-22-28(3)4/h17-18,23-24,27-28H,5-16,19-22,25-26H2,1-4H3
InChIKey
VZRXANOBJIDWDV-UHFFFAOYSA-N
Compound name
2-O-(9-methyldecyl) 1-O-(11-methyldodecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 239.6
[M+Na]+ 525.39144 237.5
[M-H]- 501.39494 239.3
[M+NH4]+ 520.43604 227.7
[M+K]+ 541.36538 233.1
[M+H-H2O]+ 485.39948 229.7
[M+HCOO]- 547.40042 230.7
[M+CH3COO]- 561.41607 248.5
[M+Na-2H]- 523.37689 230.0
[M]+ 502.40167 249.9
[M]- 502.40277 249.9
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.