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

229
Patents

504.3451 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.35238 233.3
[M+Na]+ 527.33432 233.2
[M-H]- 503.33782 233.7
[M+NH4]+ 522.37892 226.1
[M+K]+ 543.30826 229.6
[M+H-H2O]+ 487.34236 223.5
[M+HCOO]- 549.34330 232.8
[M+CH3COO]- 563.35895 245.7
[M+Na-2H]- 525.31977 225.7
[M]+ 504.34455 245.9
[M]- 504.34565 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