CID 22833452

Dtxsid30880559

Structural Information

Molecular Formula
C33H54O6
SMILES
CCC(CC)C(C)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(C)C(CC)CC)C(=O)OCC(C)C(CC)CC
InChI
InChI=1S/C33H54O6/c1-10-25(11-2)22(7)19-37-31(34)28-16-17-29(32(35)38-20-23(8)26(12-3)13-4)30(18-28)33(36)39-21-24(9)27(14-5)15-6/h16-18,22-27H,10-15,19-21H2,1-9H3
InChIKey
TTXANHKIIWHKOU-UHFFFAOYSA-N
Compound name
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.392 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.399276 228.3
[M+Na]+ 569.381218 239.8
[M-H]- 545.384724 228.5
[M+NH4]+ 564.425823 244.1
[M+K]+ 585.355158 239.6
[M+H-H2O]+ 529.389260 235.3
[M+HCOO]- 591.390201 226.1
[M+CH3COO]- 605.405851 259.0
[M+Na-2H]- 567.366666 220.6
[M]+ 546.39145142 230.6
[M]- 546.39254858 230.6
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

No patent data available for this compound.