CID 21863462

Butyroyl trihexyl citrate

Structural Information

Molecular Formula
C28H50O8
SMILES
CCCCCCOC(=O)CC(C(C(=O)CCC)C(=O)OCCCCCC)(C(=O)OCCCCCC)O
InChI
InChI=1S/C28H50O8/c1-5-9-12-15-19-34-24(30)22-28(33,27(32)36-21-17-14-11-7-3)25(23(29)18-8-4)26(31)35-20-16-13-10-6-2/h25,33H,5-22H2,1-4H3
InChIKey
DCTZJRUXIXPDJP-UHFFFAOYSA-N
Compound name
trihexyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

541
Patents

514.3506 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.35788 227.1
[M+Na]+ 537.33982 233.4
[M-H]- 513.34332 225.0
[M+NH4]+ 532.38442 236.9
[M+K]+ 553.31376 233.1
[M+H-H2O]+ 497.34786 228.2
[M+HCOO]- 559.34880 229.9
[M+CH3COO]- 573.36445 244.1
[M+Na-2H]- 535.32527 215.9
[M]+ 514.35005 229.3
[M]- 514.35115 229.3
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