CID 46173773

O-oxalylhomoserine

Structural Information

Molecular Formula
C6H9NO6
SMILES
C(COC(=O)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKey
VKKDEHWBBKSWQQ-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-oxalooxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

191.04298 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.050256 137.8
[M+Na]+ 214.032198 143.0
[M-H]- 190.035704 134.8
[M+NH4]+ 209.076803 154.7
[M+K]+ 230.006138 143.7
[M+H-H2O]+ 174.040240 132.5
[M+HCOO]- 236.041181 156.9
[M+CH3COO]- 250.056831 178.5
[M+Na-2H]- 212.017646 138.0
[M]+ 191.04243142 137.1
[M]- 191.04352858 137.1
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