CID 7018863

N-alpha-benzyloxycarbonyl-l-2,4-diaminobutyric acid

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCN)C(=O)O
InChI
InChI=1S/C12H16N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
KXMSCBRTBLPGIN-JTQLQIEISA-N
Compound name
(2S)-4-amino-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

252.11101 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 157.3
[M+Na]+ 275.100228 160.8
[M-H]- 251.103734 158.4
[M+NH4]+ 270.144833 172.2
[M+K]+ 291.074168 159.5
[M+H-H2O]+ 235.108270 150.0
[M+HCOO]- 297.109211 179.1
[M+CH3COO]- 311.124861 195.2
[M+Na-2H]- 273.085676 159.2
[M]+ 252.11046142 156.1
[M]- 252.11155858 156.1
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