CID 3023588

Tri(tridecyl) benzene-1,2,4-tricarboxylate

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
3
Annotation Hits

0
References

212
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 281.0
[M+Na]+ 779.61602 287.0
[M-H]- 755.61952 266.6
[M+NH4]+ 774.66062 287.1
[M+K]+ 795.58996 289.6
[M+H-H2O]+ 739.62406 283.0
[M+HCOO]- 801.62500 287.1
[M+CH3COO]- 815.64065 294.8
[M+Na-2H]- 777.60147 263.0
[M]+ 756.62625 282.1
[M]- 756.62735 282.1
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