CID 90617

Trihexyl o-acetylcitrate

Structural Information

Molecular Formula
C26H46O8
SMILES
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)C
InChI
InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3
InChIKey
TUUQISRYLMFKOG-UHFFFAOYSA-N
Compound name
trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3609
Patents

486.31927 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.32655 222.2
[M+Na]+ 509.30849 229.4
[M-H]- 485.31199 219.9
[M+NH4]+ 504.35309 232.8
[M+K]+ 525.28243 227.6
[M+H-H2O]+ 469.31653 224.2
[M+HCOO]- 531.31747 230.0
[M+CH3COO]- 545.33312 239.4
[M+Na-2H]- 507.29394 212.0
[M]+ 486.31872 225.5
[M]- 486.31982 225.5
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