CID 5876588

Tri-n-hexyl aconitate

Structural Information

Molecular Formula
C24H42O6
SMILES
CCCCCCOC(=O)C/C(=C/C(=O)OCCCCCC)/C(=O)OCCCCCC
InChI
InChI=1S/C24H42O6/c1-4-7-10-13-16-28-22(25)19-21(24(27)30-18-15-12-9-6-3)20-23(26)29-17-14-11-8-5-2/h19H,4-18,20H2,1-3H3/b21-19-
InChIKey
NTXWYMGTJGKIRK-VZCXRCSSSA-N
Compound name
trihexyl (Z)-prop-1-ene-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

426.29813 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.30541 212.9
[M+Na]+ 449.28735 221.8
[M-H]- 425.29085 207.6
[M+NH4]+ 444.33195 220.6
[M+K]+ 465.26129 217.9
[M+H-H2O]+ 409.29539 205.1
[M+HCOO]- 471.29633 220.6
[M+CH3COO]- 485.31198 229.5
[M+Na-2H]- 447.27280 203.9
[M]+ 426.29758 214.4
[M]- 426.29868 214.4
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