CID 5494422

N-({(2s)-1-[(3r)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide

Structural Information

Molecular Formula
C22H26FN3O2
SMILES
C1C[C@H](N(C1)C(=O)C[C@@H](CC2=CC=CC=C2F)N)CNC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKey
ANQHSFFUNMTTRS-MOPGFXCFSA-N
Compound name
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

383.2009 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.208176 193.0
[M+Na]+ 406.190118 194.8
[M-H]- 382.193624 198.5
[M+NH4]+ 401.234723 203.2
[M+K]+ 422.164058 189.8
[M+H-H2O]+ 366.198160 182.0
[M+HCOO]- 428.199101 210.8
[M+CH3COO]- 442.214751 223.2
[M+Na-2H]- 404.175566 189.4
[M]+ 383.20035142 187.5
[M]- 383.20144858 187.5
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