PubChemLite - Benzamide, 2-amino-n-[2-[[(3r)-1-[(4-bromo-2-fluorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethyl)- (C21H21BrF4N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)N)CC3=C(C=C(C=C3)Br)F

InChI

InChI=1S/C21H21BrF4N4O2/c22-14-3-1-12(17(23)8-14)10-30-6-5-15(11-30)29-19(31)9-28-20(32)16-7-13(21(24,25)26)2-4-18(16)27/h1-4,7-8,15H,5-6,9-11,27H2,(H,28,32)(H,29,31)/t15-/m1/s1

InChIKey

AGLLXYSTEOLVDL-OAHLLOKOSA-N

Compound name

2-amino-N-[2-[[(3R)-1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.08568	216.3
[M+Na]+	539.06762	223.3
[M-H]-	515.07112	221.1
[M+NH4]+	534.11222	225.4
[M+K]+	555.04156	209.1
[M+H-H2O]+	499.07566	208.9
[M+HCOO]-	561.07660	229.0
[M+CH3COO]-	575.09225	242.3
[M+Na-2H]-	537.05307	212.5
[M]+	516.07785	226.2
[M]-	516.07895	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.08568

216.3

[M+Na]+

539.06762

223.3

[M-H]-

515.07112

221.1

[M+NH4]+

534.11222

225.4

[M+K]+

555.04156

209.1

[M+H-H2O]+

499.07566

208.9

[M+HCOO]-

561.07660

229.0

[M+CH3COO]-

575.09225

242.3

[M+Na-2H]-

537.05307

212.5

[M]+

516.07785

226.2

[M]-

516.07895

226.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzamide, 2-amino-n-[2-[[(3r)-1-[(4-bromo-2-fluorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe