CID 508863

2-amino-n-[2-[[(3r)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-(trifluoromethoxy)benzamide

Structural Information

Molecular Formula
C21H22BrF3N4O3
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)OC(F)(F)F)N)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H22BrF3N4O3/c22-14-3-1-13(2-4-14)11-29-8-7-15(12-29)28-19(30)10-27-20(31)17-9-16(5-6-18(17)26)32-21(23,24)25/h1-6,9,15H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t15-/m1/s1
InChIKey
KUSCFKUGIPNSHC-OAHLLOKOSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.08276 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.09004 213.5
[M+Na]+ 537.07198 219.3
[M-H]- 513.07548 219.2
[M+NH4]+ 532.11658 222.3
[M+K]+ 553.04592 206.2
[M+H-H2O]+ 497.08002 206.6
[M+HCOO]- 559.08096 227.4
[M+CH3COO]- 573.09661 240.7
[M+Na-2H]- 535.05743 211.4
[M]+ 514.08221 225.4
[M]- 514.08331 225.4
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.