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]+ 289.11828 164.2
[M+Na]+ 311.10022 169.4
[M-H]- 287.10372 166.7
[M+NH4]+ 306.14482 178.9
[M+K]+ 327.07416 167.1
[M+H-H2O]+ 271.10826 157.0
[M+HCOO]- 333.10920 184.6
[M+CH3COO]- 347.12485 205.2
[M+Na-2H]- 309.08567 166.8
[M]+ 288.11045 163.8
[M]- 288.11155 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.