Hydroxybilastine (C27H35N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)CC(N2CCC(CC2)C3=NC4=CC=CC=C4N3CCOC)O)C(=O)O

InChI

InChI=1S/C27H35N3O4/c1-27(2,26(32)33)21-10-8-19(9-11-21)18-24(31)29-14-12-20(13-15-29)25-28-22-6-4-5-7-23(22)30(25)16-17-34-3/h4-11,20,24,31H,12-18H2,1-3H3,(H,32,33)

InChIKey

GTRDBRXKKYUZQO-UHFFFAOYSA-N

Compound name

2-[4-[2-hydroxy-2-[4-[1-(2-methoxyethyl)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]+	466.270036	215.8
[M+Na]+	488.251978	218.6
[M-H]-	464.255484	219.0
[M+NH4]+	483.296583	220.5
[M+K]+	504.225918	213.2
[M+H-H2O]+	448.260020	205.0
[M+HCOO]-	510.260961	224.6
[M+CH3COO]-	524.276611	232.5
[M+Na-2H]-	486.237426	213.2
[M]+	465.26221142	215.8
[M]-	465.26330858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.270036

215.8

[M+Na]+

488.251978

218.6

[M-H]-

464.255484

219.0

[M+NH4]+

483.296583

220.5

[M+K]+

504.225918

213.2

[M+H-H2O]+

448.260020

205.0

[M+HCOO]-

510.260961

224.6

[M+CH3COO]-

524.276611

232.5

[M+Na-2H]-

486.237426

213.2

[M]+

465.26221142

215.8

[M]-

465.26330858

215.8

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

Hydroxybilastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe