CID 7021432

197303-38-1

Structural Information

Molecular Formula
C15H16N2O4
SMILES
COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C15H16N2O4/c1-21-13-7-10(6-9-4-2-3-5-11(9)13)17-15(20)12(16)8-14(18)19/h2-7,12H,8,16H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
PKJZGRPKEXFGGS-LBPRGKRZSA-N
Compound name
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.111 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.118276 164.2
[M+Na]+ 311.100218 169.4
[M-H]- 287.103724 166.7
[M+NH4]+ 306.144823 178.9
[M+K]+ 327.074158 167.1
[M+H-H2O]+ 271.108260 157.0
[M+HCOO]- 333.109201 184.6
[M+CH3COO]- 347.124851 205.2
[M+Na-2H]- 309.085666 166.8
[M]+ 288.11045142 163.8
[M]- 288.11154858 163.8
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.