CID 44201003

Dbpr108

Structural Information

Molecular Formula
C16H25FN4O2
SMILES
CC(C)(CC(=O)N1CCCC1)NCC(=O)N2C[C@H](C[C@H]2C#N)F
InChI
InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1
InChIKey
VQKSCYBKUIDZEI-STQMWFEESA-N
Compound name
(2S,4S)-4-fluoro-1-[2-[(2-methyl-4-oxo-4-pyrrolidin-1-ylbutan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

89
Patents

324.19617 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20345 177.5
[M+Na]+ 347.18539 181.7
[M+NH4]+ 342.22999 178.2
[M+K]+ 363.15933 178.3
[M-H]- 323.18889 167.9
[M+Na-2H]- 345.17084 175.1
[M]+ 324.19562 173.9
[M]- 324.19672 173.9
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