PubChemLite - 1h-indole-2-carboxamide, n-[2-[[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethoxy)- (C23H22ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC3=C(N2)C=CC(=C3)OC(F)(F)F)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H22ClF3N4O3/c24-16-3-1-14(2-4-16)12-31-8-7-17(13-31)29-21(32)11-28-22(33)20-10-15-9-18(34-23(25,26)27)5-6-19(15)30-20/h1-6,9-10,17,30H,7-8,11-13H2,(H,28,33)(H,29,32)/t17-/m1/s1

InChIKey

JUVOLCZZXHHMBD-QGZVFWFLSA-N

Compound name

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

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]+	495.14052	210.4
[M+Na]+	517.12246	216.4
[M-H]-	493.12596	213.9
[M+NH4]+	512.16706	218.7
[M+K]+	533.09640	209.1
[M+H-H2O]+	477.13050	199.2
[M+HCOO]-	539.13144	220.6
[M+CH3COO]-	553.14709	236.6
[M+Na-2H]-	515.10791	208.2
[M]+	494.13269	209.1
[M]-	494.13379	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14052

210.4

[M+Na]+

517.12246

216.4

[M-H]-

493.12596

213.9

[M+NH4]+

512.16706

218.7

[M+K]+

533.09640

209.1

[M+H-H2O]+

477.13050

199.2

[M+HCOO]-

539.13144

220.6

[M+CH3COO]-

553.14709

236.6

[M+Na-2H]-

515.10791

208.2

[M]+

494.13269

209.1

[M]-

494.13379

209.1

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

1h-indole-2-carboxamide, n-[2-[[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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