CID 9974117

1,5-dibutyl methyl hydroxycitrate

Structural Information

Molecular Formula
C15H26O8
SMILES
CCCCOC(=O)CC(C(C(=O)OCCCC)O)(C(=O)OC)O
InChI
InChI=1S/C15H26O8/c1-4-6-8-22-11(16)10-15(20,14(19)21-3)12(17)13(18)23-9-7-5-2/h12,17,20H,4-10H2,1-3H3
InChIKey
JRMBFEKUMNWOIE-UHFFFAOYSA-N
Compound name
1-O,3-O-dibutyl 2-O-methyl 1,2-dihydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.16278 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17006 177.1
[M+Na]+ 357.15200 179.7
[M-H]- 333.15550 173.4
[M+NH4]+ 352.19660 186.8
[M+K]+ 373.12594 180.5
[M+H-H2O]+ 317.16004 171.4
[M+HCOO]- 379.16098 189.0
[M+CH3COO]- 393.17663 204.5
[M+Na-2H]- 355.13745 175.4
[M]+ 334.16223 184.2
[M]- 334.16333 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe