Lafutidine (C22H29N3O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3

InChI

InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-

InChIKey

KMZQAVXSMUKBPD-DJWKRKHSSA-N

Compound name

2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide

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]+	432.19515	203.1
[M+Na]+	454.17709	204.7
[M-H]-	430.18059	209.0
[M+NH4]+	449.22169	209.7
[M+K]+	470.15103	200.8
[M+H-H2O]+	414.18513	192.8
[M+HCOO]-	476.18607	214.9
[M+CH3COO]-	490.20172	224.1
[M+Na-2H]-	452.16254	200.2
[M]+	431.18732	204.6
[M]-	431.18842	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19515

203.1

[M+Na]+

454.17709

204.7

[M-H]-

430.18059

209.0

[M+NH4]+

449.22169

209.7

[M+K]+

470.15103

200.8

[M+H-H2O]+

414.18513

192.8

[M+HCOO]-

476.18607

214.9

[M+CH3COO]-

490.20172

224.1

[M+Na-2H]-

452.16254

200.2

[M]+

431.18732

204.6

[M]-

431.18842

204.6

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

Lafutidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe