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]+ 253.11829 157.3
[M+Na]+ 275.10023 161.7
[M-H]- 251.10373 158.8
[M+NH4]+ 270.14483 172.5
[M+K]+ 291.07417 160.5
[M+H-H2O]+ 235.10827 150.2
[M+HCOO]- 297.10921 179.0
[M+CH3COO]- 311.12486 196.5
[M+Na-2H]- 273.08568 158.5
[M]+ 252.11046 156.4
[M]- 252.11156 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.