PubChemLite - Zatosetron (C19H25ClN2O2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C

InChI

InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15+

InChIKey

SPKBYQZELVEOLL-GOOCMWNKSA-N

Compound name

5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide

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]+	349.16774	185.2
[M+Na]+	371.14968	192.9
[M-H]-	347.15318	191.1
[M+NH4]+	366.19428	204.9
[M+K]+	387.12362	187.8
[M+H-H2O]+	331.15772	179.6
[M+HCOO]-	393.15866	195.1
[M+CH3COO]-	407.17431	195.3
[M+Na-2H]-	369.13513	184.0
[M]+	348.15991	186.1
[M]-	348.16101	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16774

185.2

[M+Na]+

371.14968

192.9

[M-H]-

347.15318

191.1

[M+NH4]+

366.19428

204.9

[M+K]+

387.12362

187.8

[M+H-H2O]+

331.15772

179.6

[M+HCOO]-

393.15866

195.1

[M+CH3COO]-

407.17431

195.3

[M+Na-2H]-

369.13513

184.0

[M]+

348.15991

186.1

[M]-

348.16101

186.1

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

Zatosetron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe