CID 73717

Triheptyl benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C30H48O6
SMILES
CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCC)C(=O)OCCCCCCC
InChI
InChI=1S/C30H48O6/c1-4-7-10-13-16-21-34-28(31)25-19-20-26(29(32)35-22-17-14-11-8-5-2)27(24-25)30(33)36-23-18-15-12-9-6-3/h19-20,24H,4-18,21-23H2,1-3H3
InChIKey
SYKYENWAGZGAFV-UHFFFAOYSA-N
Compound name
triheptyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

504.3451 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.352376 233.3
[M+Na]+ 527.334318 233.2
[M-H]- 503.337824 233.7
[M+NH4]+ 522.378923 226.1
[M+K]+ 543.308258 229.6
[M+H-H2O]+ 487.342360 223.5
[M+HCOO]- 549.343301 232.8
[M+CH3COO]- 563.358951 245.7
[M+Na-2H]- 525.319766 225.7
[M]+ 504.34455142 245.9
[M]- 504.34564858 245.9
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