CID 9795637

1021329-14-5

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
1
Annotation Hits

15
References

4541
Patents

278.12665 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 164.0
[M+Na]+ 301.115868 167.9
[M-H]- 277.119374 166.0
[M+NH4]+ 296.160473 177.9
[M+K]+ 317.089808 165.2
[M+H-H2O]+ 261.123910 156.7
[M+HCOO]- 323.124851 180.6
[M+CH3COO]- 337.140501 196.0
[M+Na-2H]- 299.101316 161.4
[M]+ 278.12610142 159.3
[M]- 278.12719858 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