PubChemLite - Schembl8329394 (C29H33FN2O4S2)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H33FN2O4S2/c1-31(38(35,36)26-7-3-2-4-8-26)21-24(23-11-13-25(30)14-12-23)15-18-32-19-16-29(17-20-32)22-37(33,34)28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-/m1/s1

InChIKey

LKDHYFOSEDHPNB-XMMPIXPASA-N

Compound name

N-[(2S)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)butyl]-N-methylbenzenesulfonamide

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]+	557.19388	229.0
[M+Na]+	579.17582	233.8
[M-H]-	555.17932	237.4
[M+NH4]+	574.22042	239.0
[M+K]+	595.14976	228.0
[M+H-H2O]+	539.18386	219.3
[M+HCOO]-	601.18480	233.9
[M+CH3COO]-	615.20045	234.5
[M+Na-2H]-	577.16127	230.8
[M]+	556.18605	230.5
[M]-	556.18715	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.19388

229.0

[M+Na]+

579.17582

233.8

[M-H]-

555.17932

237.4

[M+NH4]+

574.22042

239.0

[M+K]+

595.14976

228.0

[M+H-H2O]+

539.18386

219.3

[M+HCOO]-

601.18480

233.9

[M+CH3COO]-

615.20045

234.5

[M+Na-2H]-

577.16127

230.8

[M]+

556.18605

230.5

[M]-

556.18715

230.5

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

Schembl8329394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe