CID 21783633

57328-75-3

Structural Information

Molecular Formula
C12H16N2O4
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN
InChI
InChI=1S/C12H16N2O4/c1-18-12(17)10(14-11(16)7-13)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6-7,13H2,1H3,(H,14,16)/t10-/m0/s1
InChIKey
AEOOZNHTRCEWBN-JTQLQIEISA-N
Compound name
methyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 157.3
[M+Na]+ 275.100228 161.7
[M-H]- 251.103734 158.8
[M+NH4]+ 270.144833 172.5
[M+K]+ 291.074168 160.5
[M+H-H2O]+ 235.108270 150.2
[M+HCOO]- 297.109211 179.0
[M+CH3COO]- 311.124861 196.5
[M+Na-2H]- 273.085676 158.5
[M]+ 252.11046142 156.4
[M]- 252.11155858 156.4
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

No patent data available for this compound.