CID 133914

Butyryl trihexyl citrate

Structural Information

Molecular Formula
C28H50O8
SMILES
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
InChI
InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
InChIKey
GWVUTNGDMGTPFE-UHFFFAOYSA-N
Compound name
trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

2384
Patents

514.3506 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.35788 229.4
[M+Na]+ 537.33982 236.3
[M-H]- 513.34332 226.4
[M+NH4]+ 532.38442 240.0
[M+K]+ 553.31376 235.3
[M+H-H2O]+ 497.34786 231.2
[M+HCOO]- 559.34880 236.4
[M+CH3COO]- 573.36445 245.0
[M+Na-2H]- 535.32527 218.3
[M]+ 514.35005 232.6
[M]- 514.35115 232.6
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