CID 7020415

13433-10-8

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKey
KDGAYJIGGCDHPH-UWVGGRQHSA-N
Compound name
(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

280.10593 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.113206 163.7
[M+Na]+ 303.095148 165.9
[M-H]- 279.098654 163.3
[M+NH4]+ 298.139753 176.2
[M+K]+ 319.069088 164.8
[M+H-H2O]+ 263.103190 156.5
[M+HCOO]- 325.104131 182.0
[M+CH3COO]- 339.119781 200.1
[M+Na-2H]- 301.080596 162.3
[M]+ 280.10538142 160.5
[M]- 280.10647858 160.5
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