PubChemLite - Pf-543 (C27H31NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1

InChIKey

NPUXORBZRBIOMQ-RUZDIDTESA-N

Compound name

[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol

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]+	466.20468	213.2
[M+Na]+	488.18662	226.3
[M+NH4]+	483.23122	219.6
[M+K]+	504.16056	218.0
[M-H]-	464.19012	219.2
[M+Na-2H]-	486.17207	221.7
[M]+	465.19685	217.3
[M]-	465.19795	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.20468

213.2

[M+Na]+

488.18662

226.3

[M+NH4]+

483.23122

219.6

[M+K]+

504.16056

218.0

[M-H]-

464.19012

219.2

[M+Na-2H]-

486.17207

221.7

[M]+

465.19685

217.3

[M]-

465.19795

217.3

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

Pf-543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe