CID 4069131

1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C14H18N2O3
SMILES
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O
InChI
InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)
InChIKey
WEQJQNWXCSUVMA-UHFFFAOYSA-N
Compound name
1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

419
Patents

262.13174 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.139016 161.4
[M+Na]+ 285.120958 165.0
[M-H]- 261.124464 164.4
[M+NH4]+ 280.165563 176.5
[M+K]+ 301.094898 162.4
[M+H-H2O]+ 245.129000 153.7
[M+HCOO]- 307.129941 179.3
[M+CH3COO]- 321.145591 194.8
[M+Na-2H]- 283.106406 159.8
[M]+ 262.13119142 156.7
[M]- 262.13228858 156.7
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