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
1
Annotation Hits

0
References

68
Patents

418.30832 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 210.3
[M+Na]+ 441.29754 218.7
[M+NH4]+ 436.34214 214.5
[M+K]+ 457.27148 210.3
[M-H]- 417.30104 210.1
[M+Na-2H]- 439.28299 211.6
[M]+ 418.30777 211.1
[M]- 418.30887 211.1
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