Bilastine metabolite-glucuronide (C22H31N3O7)

Structural Information

Molecular Formula

SMILES

CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)C4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H31N3O7/c1-2-31-12-11-25-15-6-4-3-5-14(15)23-20(25)13-7-9-24(10-8-13)21-18(28)16(26)17(27)19(32-21)22(29)30/h3-6,13,16-19,21,26-28H,2,7-12H2,1H3,(H,29,30)

InChIKey

KUMKWWIRJWVNFQ-UHFFFAOYSA-N

Compound name

6-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	450.223476	206.8
[M+Na]+	472.205418	210.3
[M-H]-	448.208924	208.6
[M+NH4]+	467.250023	210.0
[M+K]+	488.179358	207.0
[M+H-H2O]+	432.213460	197.1
[M+HCOO]-	494.214401	212.2
[M+CH3COO]-	508.230051	225.5
[M+Na-2H]-	470.190866	201.9
[M]+	449.21565142	205.0
[M]-	449.21674858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.223476

206.8

[M+Na]+

472.205418

210.3

[M-H]-

448.208924

208.6

[M+NH4]+

467.250023

210.0

[M+K]+

488.179358

207.0

[M+H-H2O]+

432.213460

197.1

[M+HCOO]-

494.214401

212.2

[M+CH3COO]-

508.230051

225.5

[M+Na-2H]-

470.190866

201.9

[M]+

449.21565142

205.0

[M]-

449.21674858

205.0

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

Bilastine metabolite-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe