PubChemLite - Chembl270205 (C21H21Cl2F3N4O2)

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)Cl)Cl

InChI

InChI=1S/C21H21Cl2F3N4O2/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

JCLOGAKOGSQJRI-OAHLLOKOSA-N

Compound name

2-amino-N-[2-[[(3R)-1-[(2,4-dichlorophenyl)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]+	489.10665	211.2
[M+Na]+	511.08859	217.4
[M-H]-	487.09209	214.6
[M+NH4]+	506.13319	219.4
[M+K]+	527.06253	209.4
[M+H-H2O]+	471.09663	200.6
[M+HCOO]-	533.09757	218.2
[M+CH3COO]-	547.11322	240.5
[M+Na-2H]-	509.07404	206.7
[M]+	488.09882	208.2
[M]-	488.09992	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10665

211.2

[M+Na]+

511.08859

217.4

[M-H]-

487.09209

214.6

[M+NH4]+

506.13319

219.4

[M+K]+

527.06253

209.4

[M+H-H2O]+

471.09663

200.6

[M+HCOO]-

533.09757

218.2

[M+CH3COO]-

547.11322

240.5

[M+Na-2H]-

509.07404

206.7

[M]+

488.09882

208.2

[M]-

488.09992

208.2

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

Chembl270205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe