Zepastine (C22H26N2O3S)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4N(S(=O)(=O)C5=CC=CC=C35)C

InChI

InChI=1S/C22H26N2O3S/c1-23-15-11-12-16(23)14-17(13-15)27-22-18-7-3-5-9-20(18)24(2)28(25,26)21-10-6-4-8-19(21)22/h3-10,15-17,22H,11-14H2,1-2H3/t15-,16+,17?,22?

InChIKey

DWCWLRAGCYGTNO-HFEAXUOCSA-N

Compound name

6-methyl-11-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

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]+	399.17368	196.6
[M+Na]+	421.15562	204.5
[M-H]-	397.15912	202.6
[M+NH4]+	416.20022	212.2
[M+K]+	437.12956	201.3
[M+H-H2O]+	381.16366	189.1
[M+HCOO]-	443.16460	204.2
[M+CH3COO]-	457.18025	204.9
[M+Na-2H]-	419.14107	196.8
[M]+	398.16585	196.2
[M]-	398.16695	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.17368

196.6

[M+Na]+

421.15562

204.5

[M-H]-

397.15912

202.6

[M+NH4]+

416.20022

212.2

[M+K]+

437.12956

201.3

[M+H-H2O]+

381.16366

189.1

[M+HCOO]-

443.16460

204.2

[M+CH3COO]-

457.18025

204.9

[M+Na-2H]-

419.14107

196.8

[M]+

398.16585

196.2

[M]-

398.16695

196.2

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

Zepastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe