CID 3023588

94109-09-8

Structural Information

Molecular Formula
C48H84O6
SMILES
CCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3
InChIKey
RKPOLXDFMLKRHE-UHFFFAOYSA-N
Compound name
tritridecyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

756.6268 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.63408 295.4
[M+Na]+ 779.61602 294.3
[M+NH4]+ 774.66062 295.5
[M+K]+ 795.58996 295.8
[M-H]- 755.61952 278.5
[M+Na-2H]- 777.60147 291.0
[M]+ 756.62625 291.1
[M]- 756.62735 291.1
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