CID 6423795

Heptyl undecyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
InChI
InChI=1S/C26H42O4/c1-3-5-7-9-10-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKey
ILVKYQKHSCWQAW-UHFFFAOYSA-N
Compound name
1-O-heptyl 2-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

107
Patents

418.30832 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.4
[M+Na]+ 441.297538 213.4
[M-H]- 417.301044 213.2
[M+NH4]+ 436.342143 222.6
[M+K]+ 457.271478 209.3
[M+H-H2O]+ 401.305580 203.2
[M+HCOO]- 463.306521 230.4
[M+CH3COO]- 477.322171 229.7
[M+Na-2H]- 439.282986 208.3
[M]+ 418.30777142 221.8
[M]- 418.30886858 221.8
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