CID 162851

58298-77-4

Structural Information

Molecular Formula
C11H14N2O5
SMILES
C1=CC(=C(C=C1N[C@@H](CCC(=O)N)C(=O)O)O)O
InChI
InChI=1S/C11H14N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13-15H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1
InChIKey
SGMDQKBASJSDDV-ZETCQYMHSA-N
Compound name
(2S)-5-amino-2-(3,4-dihydroxyanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

254.09027 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 155.0
[M+Na]+ 277.07949 159.6
[M-H]- 253.08299 154.1
[M+NH4]+ 272.12409 168.6
[M+K]+ 293.05343 157.7
[M+H-H2O]+ 237.08753 148.4
[M+HCOO]- 299.08847 174.1
[M+CH3COO]- 313.10412 194.0
[M+Na-2H]- 275.06494 155.1
[M]+ 254.08972 152.0
[M]- 254.09082 152.0
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