CID 508725

3-bromo-n-[2-[[(3s)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C20H21BrClN3O2
SMILES
C1CN(C[C@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)Br)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21BrClN3O2/c21-16-3-1-2-15(10-16)20(27)23-11-19(26)24-18-8-9-25(13-18)12-14-4-6-17(22)7-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKey
CYWPPUUVWBYSFX-SFHVURJKSA-N
Compound name
3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.05057 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05785 199.0
[M+Na]+ 472.03979 206.4
[M-H]- 448.04329 208.7
[M+NH4]+ 467.08439 212.0
[M+K]+ 488.01373 192.2
[M+H-H2O]+ 432.04783 195.7
[M+HCOO]- 494.04877 213.1
[M+CH3COO]- 508.06442 226.2
[M+Na-2H]- 470.02524 198.7
[M]+ 449.05002 216.6
[M]- 449.05112 216.6
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.