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

7
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 229.6
[M+Na]+ 569.38122 239.8
[M-H]- 545.38472 225.5
[M+NH4]+ 564.42582 240.9
[M+K]+ 585.35516 237.9
[M+H-H2O]+ 529.38926 236.4
[M+HCOO]- 591.39020 234.6
[M+CH3COO]- 605.40585 256.5
[M+Na-2H]- 567.36667 233.4
[M]+ 546.39145 231.4
[M]- 546.39255 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