CID 5460287

Homoisocitrate

Structural Information

Molecular Formula
C7H10O7
SMILES
C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI
InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
InChIKey
OEJZZCGRGVFWHK-WVZVXSGGSA-N
Compound name
(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

155
Patents

206.04265 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.049926 140.8
[M+Na]+ 229.031868 145.1
[M-H]- 205.035374 135.3
[M+NH4]+ 224.076473 156.0
[M+K]+ 245.005808 145.4
[M+H-H2O]+ 189.039910 136.1
[M+HCOO]- 251.040851 155.4
[M+CH3COO]- 265.056501 176.9
[M+Na-2H]- 227.017316 139.1
[M]+ 206.04210142 139.6
[M]- 206.04319858 139.6
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