CID 22803149

81012-91-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

300.111 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 168.0
[M+Na]+ 323.100218 171.9
[M-H]- 299.103724 170.1
[M+NH4]+ 318.144823 181.9
[M+K]+ 339.074158 169.4
[M+H-H2O]+ 283.108260 160.7
[M+HCOO]- 345.109201 187.4
[M+CH3COO]- 359.124851 206.4
[M+Na-2H]- 321.085666 169.7
[M]+ 300.11045142 166.2
[M]- 300.11154858 166.2
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

patents stripe