CID 188218

N-phenylacetoaminomethylene-dl-p-nitrophenylalanine

Structural Information

Molecular Formula
C18H19N3O5
SMILES
C1=CC=C(C=C1)CC(=O)NCN[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H19N3O5/c22-17(11-13-4-2-1-3-5-13)20-12-19-16(18(23)24)10-14-6-8-15(9-7-14)21(25)26/h1-9,16,19H,10-12H2,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKey
MALANEHOOMRDSZ-INIZCTEOSA-N
Compound name
(2S)-3-(4-nitrophenyl)-2-[[(2-phenylacetyl)amino]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

357.13248 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13976 180.1
[M+Na]+ 380.12170 180.9
[M-H]- 356.12520 184.3
[M+NH4]+ 375.16630 189.2
[M+K]+ 396.09564 174.1
[M+H-H2O]+ 340.12974 175.3
[M+HCOO]- 402.13068 202.4
[M+CH3COO]- 416.14633 209.9
[M+Na-2H]- 378.10715 183.7
[M]+ 357.13193 177.0
[M]- 357.13303 177.0
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