Vilanterol (C24H33Cl2NO5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl

InChI

InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1

InChIKey

DAFYYTQWSAWIGS-DEOSSOPVSA-N

Compound name

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

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]+	486.180856	211.9
[M+Na]+	508.162798	215.8
[M-H]-	484.166304	213.0
[M+NH4]+	503.207403	218.8
[M+K]+	524.136738	208.5
[M+H-H2O]+	468.170840	204.7
[M+HCOO]-	530.171781	220.1
[M+CH3COO]-	544.187431	232.7
[M+Na-2H]-	506.148246	209.3
[M]+	485.17303142	220.1
[M]-	485.17412858	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.180856

211.9

[M+Na]+

508.162798

215.8

[M-H]-

484.166304

213.0

[M+NH4]+

503.207403

218.8

[M+K]+

524.136738

208.5

[M+H-H2O]+

468.170840

204.7

[M+HCOO]-

530.171781

220.1

[M+CH3COO]-

544.187431

232.7

[M+Na-2H]-

506.148246

209.3

[M]+

485.17303142

220.1

[M]-

485.17412858

220.1

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

Vilanterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe