PubChemLite - Bilastine (C28H37N3O3)

Structural Information

Molecular Formula

SMILES

CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O

InChI

InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

InChIKey

ACCMWZWAEFYUGZ-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid

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]+	464.29076	218.9
[M+Na]+	486.27270	222.4
[M-H]-	462.27620	223.1
[M+NH4]+	481.31730	224.6
[M+K]+	502.24664	215.9
[M+H-H2O]+	446.28074	207.2
[M+HCOO]-	508.28168	229.6
[M+CH3COO]-	522.29733	234.5
[M+Na-2H]-	484.25815	216.8
[M]+	463.28293	220.1
[M]-	463.28403	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.29076

218.9

[M+Na]+

486.27270

222.4

[M-H]-

462.27620

223.1

[M+NH4]+

481.31730

224.6

[M+K]+

502.24664

215.9

[M+H-H2O]+

446.28074

207.2

[M+HCOO]-

508.28168

229.6

[M+CH3COO]-

522.29733

234.5

[M+Na-2H]-

484.25815

216.8

[M]+

463.28293

220.1

[M]-

463.28403

220.1

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

Bilastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe