CID 137333863

Chebi:142969

Structural Information

Molecular Formula
C9H14N2O8
SMILES
C([C@@H](C(=O)O)N)NC(=O)C[C@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,9-/m0/s1
InChIKey
RACKNMPLNJKJHK-IGJIYHIXSA-N
Compound name
(2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.075 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08228 156.0
[M+Na]+ 301.06422 158.0
[M-H]- 277.06772 149.7
[M+NH4]+ 296.10882 167.1
[M+K]+ 317.03816 158.7
[M+H-H2O]+ 261.07226 150.2
[M+HCOO]- 323.07320 170.1
[M+CH3COO]- 337.08885 194.8
[M+Na-2H]- 299.04967 154.3
[M]+ 278.07445 152.8
[M]- 278.07555 152.8
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.