CID 24892801

Dihomocitrate

Structural Information

Molecular Formula
C8H12O7
SMILES
C(CC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/t8-/m1/s1
InChIKey
LOUWLTSPEXZLSA-MRVPVSSYSA-N
Compound name
(2R)-2-hydroxypentane-1,2,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.0583 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06558 144.4
[M+Na]+ 243.04752 149.1
[M-H]- 219.05102 138.9
[M+NH4]+ 238.09212 159.3
[M+K]+ 259.02146 148.6
[M+H-H2O]+ 203.05556 140.1
[M+HCOO]- 265.05650 159.1
[M+CH3COO]- 279.07215 178.1
[M+Na-2H]- 241.03297 145.9
[M]+ 220.05775 144.4
[M]- 220.05885 144.4
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

No patent data available for this compound.