CID 88003

Decyl undecyl phthalate

Structural Information

Molecular Formula
C29H48O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
InChI
InChI=1S/C29H48O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-16-14-12-10-8-6-4-2/h18-19,22-23H,3-17,20-21,24-25H2,1-2H3
InChIKey
WSVPEEMLBFYJQU-UHFFFAOYSA-N
Compound name
1-O-decyl 2-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

460.35526 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 225.7
[M+Na]+ 483.34448 225.3
[M-H]- 459.34798 225.8
[M+NH4]+ 478.38908 234.1
[M+K]+ 499.31842 220.6
[M+H-H2O]+ 443.35252 216.0
[M+HCOO]- 505.35346 242.7
[M+CH3COO]- 519.36911 238.4
[M+Na-2H]- 481.32993 220.0
[M]+ 460.35471 236.1
[M]- 460.35581 236.1
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