PubChemLite - 1-[3-[[(2r)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1e)-2-(phenylsulfonyl)ethenyl]-1h-indol-1-yl]ethanone (C24H26N2O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C=C(C2=C1C=CC(=C2)/C=C/S(=O)(=O)C3=CC=CC=C3)C[C@H]4CCCN4C

InChI

InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1

InChIKey

MDVODIFOKYRNHD-ZISLFAKRSA-N

Compound name

1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone

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]+	423.17368	205.8
[M+Na]+	445.15562	214.4
[M-H]-	421.15912	214.8
[M+NH4]+	440.20022	218.6
[M+K]+	461.12956	208.0
[M+H-H2O]+	405.16366	198.2
[M+HCOO]-	467.16460	219.5
[M+CH3COO]-	481.18025	222.2
[M+Na-2H]-	443.14107	202.1
[M]+	422.16585	210.3
[M]-	422.16695	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.17368

205.8

[M+Na]+

445.15562

214.4

[M-H]-

421.15912

214.8

[M+NH4]+

440.20022

218.6

[M+K]+

461.12956

208.0

[M+H-H2O]+

405.16366

198.2

[M+HCOO]-

467.16460

219.5

[M+CH3COO]-

481.18025

222.2

[M+Na-2H]-

443.14107

202.1

[M]+

422.16585

210.3

[M]-

422.16695

210.3

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

1-[3-[[(2r)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1e)-2-(phenylsulfonyl)ethenyl]-1h-indol-1-yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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