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
2
Annotation Hits

0
References

83
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 212.4
[M+Na]+ 441.29754 213.4
[M-H]- 417.30104 213.2
[M+NH4]+ 436.34214 222.6
[M+K]+ 457.27148 209.3
[M+H-H2O]+ 401.30558 203.2
[M+HCOO]- 463.30652 230.4
[M+CH3COO]- 477.32217 229.7
[M+Na-2H]- 439.28299 208.3
[M]+ 418.30777 221.8
[M]- 418.30887 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