PubChemLite - Sofpironium (C22H32NO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C

InChI

InChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1

InChIKey

SEVCTUCCZYBJER-BSJAROSPSA-N

Compound name

[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

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]+	391.23534	192.0
[M+Na]+	413.21728	199.8
[M+NH4]+	408.26188	199.3
[M+K]+	429.19122	198.4
[M-H]-	389.22078	194.5
[M+Na-2H]-	411.20273	197.2
[M]+	390.22751	193.8
[M]-	390.22861	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.23534

192.0

[M+Na]+

413.21728

199.8

[M+NH4]+

408.26188

199.3

[M+K]+

429.19122

198.4

[M-H]-

389.22078

194.5

[M+Na-2H]-

411.20273

197.2

[M]+

390.22751

193.8

[M]-

390.22861

193.8

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

Sofpironium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe