CID 5278240

Chembl459838

Structural Information

Molecular Formula
C16H24N4O3
SMILES
CC(C)N(CCC1=CC=CC=N1)C(=O)N2C[C@@H]([C@@H](C2)N)C(=O)O
InChI
InChI=1S/C16H24N4O3/c1-11(2)20(8-6-12-5-3-4-7-18-12)16(23)19-9-13(15(21)22)14(17)10-19/h3-5,7,11,13-14H,6,8-10,17H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKey
JACWYSASPWFQBF-UONOGXRCSA-N
Compound name
(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

320.18484 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19212 177.1
[M+Na]+ 343.17406 180.0
[M-H]- 319.17756 180.3
[M+NH4]+ 338.21866 189.1
[M+K]+ 359.14800 178.5
[M+H-H2O]+ 303.18210 168.0
[M+HCOO]- 365.18304 194.7
[M+CH3COO]- 379.19869 212.7
[M+Na-2H]- 341.15951 173.9
[M]+ 320.18429 174.5
[M]- 320.18539 174.5
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

No patent data available for this compound.