CID 439459

Refchem:1051057

Structural Information

Molecular Formula
C7H10O7
SMILES
C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O
InChI
InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1
InChIKey
XKJVEVRQMLKSMO-SSDOTTSWSA-N
Compound name
(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2876
References

1008
Patents

206.04265 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04993 139.8
[M+Na]+ 229.03187 145.0
[M-H]- 205.03537 134.5
[M+NH4]+ 224.07647 155.3
[M+K]+ 245.00581 144.6
[M+H-H2O]+ 189.03991 135.7
[M+HCOO]- 251.04085 154.9
[M+CH3COO]- 265.05650 175.1
[M+Na-2H]- 227.01732 141.8
[M]+ 206.04210 139.4
[M]- 206.04320 139.4
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