CID 508727

Chembl403058

Structural Information

Molecular Formula
C20H21ClFN3O2
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)F)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21ClFN3O2/c21-16-6-4-14(5-7-16)12-25-9-8-18(13-25)24-19(26)11-23-20(27)15-2-1-3-17(22)10-15/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKey
WBBOGBYWDGJAHL-GOSISDBHSA-N
Compound name
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.13065 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13793 191.6
[M+Na]+ 412.11987 196.4
[M-H]- 388.12337 198.0
[M+NH4]+ 407.16447 203.1
[M+K]+ 428.09381 189.8
[M+H-H2O]+ 372.12791 181.4
[M+HCOO]- 434.12885 207.1
[M+CH3COO]- 448.14450 221.6
[M+Na-2H]- 410.10532 189.8
[M]+ 389.13010 189.9
[M]- 389.13120 189.9
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

No patent data available for this compound.