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	214.2
[M+Na]+	488.18662	219.3
[M-H]-	464.19012	223.8
[M+NH4]+	483.23122	222.2
[M+K]+	504.16056	212.5
[M+H-H2O]+	448.19466	204.4
[M+HCOO]-	510.19560	226.7
[M+CH3COO]-	524.21125	228.7
[M+Na-2H]-	486.17207	211.4
[M]+	465.19685	216.6
[M]-	465.19795	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.20468

214.2

[M+Na]+

488.18662

219.3

[M-H]-

464.19012

223.8

[M+NH4]+

483.23122

222.2

[M+K]+

504.16056

212.5

[M+H-H2O]+

448.19466

204.4

[M+HCOO]-

510.19560

226.7

[M+CH3COO]-

524.21125

228.7

[M+Na-2H]-

486.17207

211.4

[M]+

465.19685

216.6

[M]-

465.19795

216.6

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

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