PubChemLite - Schembl8609761 (C28H32N2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H32N2O3S2/c1-29(35(32,33)25-12-6-3-7-13-25)20-24(23-10-4-2-5-11-23)21-30-18-16-28(17-19-30)22-34(31)27-15-9-8-14-26(27)28/h2-15,24H,16-22H2,1H3

InChIKey

DBLMASGDHOCZLU-UHFFFAOYSA-N

Compound name

N-methyl-N-[3-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-phenylpropyl]benzenesulfonamide

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]+	509.19270	219.6
[M+Na]+	531.17464	223.4
[M-H]-	507.17814	229.3
[M+NH4]+	526.21924	229.6
[M+K]+	547.14858	217.5
[M+H-H2O]+	491.18268	210.6
[M+HCOO]-	553.18362	225.7
[M+CH3COO]-	567.19927	225.7
[M+Na-2H]-	529.16009	220.6
[M]+	508.18487	220.0
[M]-	508.18597	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.19270

219.6

[M+Na]+

531.17464

223.4

[M-H]-

507.17814

229.3

[M+NH4]+

526.21924

229.6

[M+K]+

547.14858

217.5

[M+H-H2O]+

491.18268

210.6

[M+HCOO]-

553.18362

225.7

[M+CH3COO]-

567.19927

225.7

[M+Na-2H]-

529.16009

220.6

[M]+

508.18487

220.0

[M]-

508.18597

220.0

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

Schembl8609761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe