CID 5388928

Z-ala prolinal

Structural Information

Molecular Formula
C16H20N2O5
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
InChIKey
RSSOZTMMMIWOJB-AAEUAGOBSA-N
Compound name
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

320.1372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 174.2
[M+Na]+ 343.12642 176.6
[M-H]- 319.12992 177.4
[M+NH4]+ 338.17102 186.9
[M+K]+ 359.10036 175.3
[M+H-H2O]+ 303.13446 166.1
[M+HCOO]- 365.13540 191.6
[M+CH3COO]- 379.15105 204.5
[M+Na-2H]- 341.11187 171.8
[M]+ 320.13665 172.5
[M]- 320.13775 172.5
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