CID 21871905

Triisooctyl trimellitate

Structural Information

Molecular Formula
C33H54O6
SMILES
CC(C)CCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC(C)C)C(=O)OCCCCCC(C)C
InChI
InChI=1S/C33H54O6/c1-25(2)16-10-7-13-21-37-31(34)28-19-20-29(32(35)38-22-14-8-11-17-26(3)4)30(24-28)33(36)39-23-15-9-12-18-27(5)6/h19-20,24-27H,7-18,21-23H2,1-6H3
InChIKey
WDRCVXGINNJWPH-UHFFFAOYSA-N
Compound name
tris(6-methylheptyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2292
Patents

546.392 Da
Monoisotopic Mass

10.9
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

literature stripe

Patent stripe

patents stripe