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

134
Patents

252.11101 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 157.3
[M+Na]+ 275.10023 160.8
[M-H]- 251.10373 158.4
[M+NH4]+ 270.14483 172.2
[M+K]+ 291.07417 159.5
[M+H-H2O]+ 235.10827 150.0
[M+HCOO]- 297.10921 179.1
[M+CH3COO]- 311.12486 195.2
[M+Na-2H]- 273.08568 159.2
[M]+ 252.11046 156.1
[M]- 252.11156 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