CID 113489

Isotridecyl undecyl phthalate

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C32H54O4/c1-4-5-6-7-8-10-13-16-21-26-35-31(33)29-24-19-20-25-30(29)32(34)36-27-22-17-14-11-9-12-15-18-23-28(2)3/h19-20,24-25,28H,4-18,21-23,26-27H2,1-3H3
InChIKey
UDIHATRCBULOKW-UHFFFAOYSA-N
Compound name
2-O-(11-methyldodecyl) 1-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.409496 239.4
[M+Na]+ 525.391438 237.5
[M-H]- 501.394944 238.9
[M+NH4]+ 520.436043 245.9
[M+K]+ 541.365378 232.5
[M+H-H2O]+ 485.399480 229.3
[M+HCOO]- 547.400421 254.3
[M+CH3COO]- 561.416071 247.7
[M+Na-2H]- 523.376886 231.0
[M]+ 502.40167142 250.2
[M]- 502.40276858 250.2
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.