PubChemLite - (3s)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1h-indole (C22H28N2O2S)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@@H]1C[C@@H]2CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H28N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,18-19,23H,5-6,11-13,15-16H2,1H3/t18-,19-/m1/s1

InChIKey

BBMOMQCRLMEOQE-RTBURBONSA-N

Compound name

(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole

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]+	385.19444	194.9
[M+Na]+	407.17638	201.3
[M-H]-	383.17988	201.5
[M+NH4]+	402.22098	208.4
[M+K]+	423.15032	194.7
[M+H-H2O]+	367.18442	187.5
[M+HCOO]-	429.18536	205.7
[M+CH3COO]-	443.20101	203.5
[M+Na-2H]-	405.16183	191.6
[M]+	384.18661	194.6
[M]-	384.18771	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.19444

194.9

[M+Na]+

407.17638

201.3

[M-H]-

383.17988

201.5

[M+NH4]+

402.22098

208.4

[M+K]+

423.15032

194.7

[M+H-H2O]+

367.18442

187.5

[M+HCOO]-

429.18536

205.7

[M+CH3COO]-

443.20101

203.5

[M+Na-2H]-

405.16183

191.6

[M]+

384.18661

194.6

[M]-

384.18771

194.6

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

(3s)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1h-indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe