CID 92140414

32667-89-3

Structural Information

Molecular Formula
C16H16N2O4
SMILES
C1=CC=C2C(=C1)C=CC=C2CC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C16H16N2O4/c17-14(19)9-13(16(21)22)18-15(20)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2,(H2,17,19)(H,18,20)(H,21,22)/t13-/m0/s1
InChIKey
MDBKOWLNEJOEAD-ZDUSSCGKSA-N
Compound name
(2S)-4-amino-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 167.8
[M+Na]+ 323.100218 171.6
[M-H]- 299.103724 169.8
[M+NH4]+ 318.144823 181.5
[M+K]+ 339.074158 169.0
[M+H-H2O]+ 283.108260 160.4
[M+HCOO]- 345.109201 187.1
[M+CH3COO]- 359.124851 207.1
[M+Na-2H]- 321.085666 169.4
[M]+ 300.11045142 166.0
[M]- 300.11154858 166.0
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.