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

45
Patents

460.35526 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.362536 225.7
[M+Na]+ 483.344478 225.3
[M-H]- 459.347984 225.8
[M+NH4]+ 478.389083 234.1
[M+K]+ 499.318418 220.6
[M+H-H2O]+ 443.352520 216.0
[M+HCOO]- 505.353461 242.7
[M+CH3COO]- 519.369111 238.4
[M+Na-2H]- 481.329926 220.0
[M]+ 460.35471142 236.1
[M]- 460.35580858 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