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
2
Annotation Hits

0
References

20
Patents

546.392 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.399276 229.6
[M+Na]+ 569.381218 239.8
[M-H]- 545.384724 225.5
[M+NH4]+ 564.425823 240.9
[M+K]+ 585.355158 237.9
[M+H-H2O]+ 529.389260 236.4
[M+HCOO]- 591.390201 234.6
[M+CH3COO]- 605.405851 256.5
[M+Na-2H]- 567.366666 233.4
[M]+ 546.39145142 231.4
[M]- 546.39254858 231.4
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