PubChemLite - Schembl8042074 (C28H33ClN2O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)(C2=CC=CC=C2)O)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H33ClN2O3S/c1-30(35(33,34)27-13-6-3-7-14-27)22-24(23-9-8-12-26(29)21-23)15-18-31-19-16-28(32,17-20-31)25-10-4-2-5-11-25/h2-14,21,24,32H,15-20,22H2,1H3/t24-/m1/s1

InChIKey

QFCMHWVMVDNXSD-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)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]+	513.19734	220.1
[M+Na]+	535.17928	222.5
[M-H]-	511.18278	229.2
[M+NH4]+	530.22388	226.5
[M+K]+	551.15322	216.0
[M+H-H2O]+	495.18732	209.3
[M+HCOO]-	557.18826	225.7
[M+CH3COO]-	571.20391	239.5
[M+Na-2H]-	533.16473	220.4
[M]+	512.18951	221.1
[M]-	512.19061	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.19734

220.1

[M+Na]+

535.17928

222.5

[M-H]-

511.18278

229.2

[M+NH4]+

530.22388

226.5

[M+K]+

551.15322

216.0

[M+H-H2O]+

495.18732

209.3

[M+HCOO]-

557.18826

225.7

[M+CH3COO]-

571.20391

239.5

[M+Na-2H]-

533.16473

220.4

[M]+

512.18951

221.1

[M]-

512.19061

221.1

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

Schembl8042074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe