CID 113428

98072-28-7

Structural Information

Molecular Formula
C29H48O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C29H48O4/c1-5-7-19-25(6-2)23-33-29(31)27-21-16-15-20-26(27)28(30)32-22-17-13-11-9-8-10-12-14-18-24(3)4/h15-16,20-21,24-25H,5-14,17-19,22-23H2,1-4H3
InChIKey
JLZDOEXOFXXVSP-UHFFFAOYSA-N
Compound name
2-O-(2-ethylhexyl) 1-O-(11-methyldodecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

460.35526 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.362536 226.3
[M+Na]+ 483.344478 225.5
[M-H]- 459.347984 226.6
[M+NH4]+ 478.389083 234.5
[M+K]+ 499.318418 221.8
[M+H-H2O]+ 443.352520 217.0
[M+HCOO]- 505.353461 241.3
[M+CH3COO]- 519.369111 239.9
[M+Na-2H]- 481.329926 218.2
[M]+ 460.35471142 235.5
[M]- 460.35580858 235.5
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

patents stripe