PubChemLite - 1-piperazinemethanimine, n-[(dimethylamino)sulfonyl]-4-[2-(1h-indol-3-yl)-1,2-dioxoethyl]-.alpha.-phenyl- (C23H25N5O4S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)/N=C(\C1=CC=CC=C1)/N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43

InChI

InChI=1S/C23H25N5O4S/c1-26(2)33(31,32)25-22(17-8-4-3-5-9-17)27-12-14-28(15-13-27)23(30)21(29)19-16-24-20-11-7-6-10-18(19)20/h3-11,16,24H,12-15H2,1-2H3/b25-22+

InChIKey

OLUSMSZJTLBZCP-YYDJUVGSSA-N

Compound name

3-[2-[4-[(E)-N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-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]+	468.17000	207.1
[M+Na]+	490.15194	210.6
[M-H]-	466.15544	214.6
[M+NH4]+	485.19654	213.3
[M+K]+	506.12588	206.6
[M+H-H2O]+	450.15998	197.2
[M+HCOO]-	512.16092	218.2
[M+CH3COO]-	526.17657	236.0
[M+Na-2H]-	488.13739	208.0
[M]+	467.16217	207.8
[M]-	467.16327	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17000

207.1

[M+Na]+

490.15194

210.6

[M-H]-

466.15544

214.6

[M+NH4]+

485.19654

213.3

[M+K]+

506.12588

206.6

[M+H-H2O]+

450.15998

197.2

[M+HCOO]-

512.16092

218.2

[M+CH3COO]-

526.17657

236.0

[M+Na-2H]-

488.13739

208.0

[M]+

467.16217

207.8

[M]-

467.16327

207.8

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

1-piperazinemethanimine, n-[(dimethylamino)sulfonyl]-4-[2-(1h-indol-3-yl)-1,2-dioxoethyl]-.alpha.-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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