CID 508849

3-[[n-(2-amino-4,5-difluorobenzoyl)glycyl]aminomethyl]-1-(4-chlorobenzyl)pyrrolidine

Structural Information

Molecular Formula
C21H23ClF2N4O2
SMILES
C1CN(CC1CNC(=O)CNC(=O)C2=CC(=C(C=C2N)F)F)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H23ClF2N4O2/c22-15-3-1-13(2-4-15)11-28-6-5-14(12-28)9-26-20(29)10-27-21(30)16-7-17(23)18(24)8-19(16)25/h1-4,7-8,14H,5-6,9-12,25H2,(H,26,29)(H,27,30)
InChIKey
KYARXIKYALKCTG-UHFFFAOYSA-N
Compound name
2-amino-N-[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

436.14777 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15505 202.8
[M+Na]+ 459.13699 208.1
[M-H]- 435.14049 207.9
[M+NH4]+ 454.18159 212.3
[M+K]+ 475.11093 200.9
[M+H-H2O]+ 419.14503 191.8
[M+HCOO]- 481.14597 217.3
[M+CH3COO]- 495.16162 234.6
[M+Na-2H]- 457.12244 198.3
[M]+ 436.14722 199.7
[M]- 436.14832 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.