CID 62153

59431-98-0

Structural Information

Molecular Formula
C33H54O6
SMILES
CCCCCCC(C)OC(=O)C1=CC(=C(C=C1)C(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC
InChI
InChI=1S/C33H54O6/c1-7-10-13-16-19-25(4)37-31(34)28-22-23-29(32(35)38-26(5)20-17-14-11-8-2)30(24-28)33(36)39-27(6)21-18-15-12-9-3/h22-27H,7-21H2,1-6H3
InChIKey
UVCNQUKPQSCICG-UHFFFAOYSA-N
Compound name
trioctan-2-yl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

546.392 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39928 247.4
[M+Na]+ 569.38122 247.5
[M+NH4]+ 564.42582 250.4
[M+K]+ 585.35516 246.4
[M-H]- 545.38472 239.0
[M+Na-2H]- 567.36667 248.7
[M]+ 546.39145 245.3
[M]- 546.39255 245.3
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