CID 44152594

Isodecyl undecyl phthalate

Structural Information

Molecular Formula
C29H48O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3
InChIKey
YEENWFLPSQDAJU-UHFFFAOYSA-N
Compound name
2-O-(8-methylnonyl) 1-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 226.2
[M+Na]+ 483.34448 225.6
[M-H]- 459.34798 226.4
[M+NH4]+ 478.38908 234.5
[M+K]+ 499.31842 221.3
[M+H-H2O]+ 443.35252 216.6
[M+HCOO]- 505.35346 242.2
[M+CH3COO]- 519.36911 239.1
[M+Na-2H]- 481.32993 219.3
[M]+ 460.35471 236.0
[M]- 460.35581 236.0
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.