CID 9795637

Chembl152320

Structural Information

Molecular Formula
C14H18N2O4
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)O
InChI
InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1
InChIKey
VNYDHJARLHNEGA-RYUDHWBXSA-N
Compound name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

4752
Patents

278.12665 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13393 164.0
[M+Na]+ 301.11587 167.9
[M-H]- 277.11937 166.0
[M+NH4]+ 296.16047 177.9
[M+K]+ 317.08981 165.2
[M+H-H2O]+ 261.12391 156.7
[M+HCOO]- 323.12485 180.6
[M+CH3COO]- 337.14050 196.0
[M+Na-2H]- 299.10132 161.4
[M]+ 278.12610 159.3
[M]- 278.12720 159.3
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