CID 44151130

Isononyl undecyl phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-11-14-19-24(2)3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKey
PPBXJBDOPMSPTL-UHFFFAOYSA-N
Compound name
2-O-(7-methyloctyl) 1-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

446.3396 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 221.7
[M+Na]+ 469.328818 221.6
[M-H]- 445.332324 222.1
[M+NH4]+ 464.373423 230.6
[M+K]+ 485.302758 217.5
[M+H-H2O]+ 429.336860 212.3
[M+HCOO]- 491.337801 238.1
[M+CH3COO]- 505.353451 236.3
[M+Na-2H]- 467.314266 215.4
[M]+ 446.33905142 231.2
[M]- 446.34014858 231.2
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

patents stripe