Bilastine-glucuronide (C34H45N3O9)

Structural Information

Molecular Formula

SMILES

CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C34H45N3O9/c1-4-44-20-19-37-25-8-6-5-7-24(25)35-30(37)22-14-17-36(18-15-22)16-13-21-9-11-23(12-10-21)34(2,3)33(43)46-32-28(40)26(38)27(39)29(45-32)31(41)42/h5-12,22,26-29,32,38-40H,4,13-20H2,1-3H3,(H,41,42)

InChIKey

OIAZSOMJLCGRPO-UHFFFAOYSA-N

Compound name

6-[2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoyl]oxy-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]+	640.322826	251.0
[M+Na]+	662.304768	249.8
[M-H]-	638.308274	255.0
[M+NH4]+	657.349373	245.3
[M+K]+	678.278708	248.1
[M+H-H2O]+	622.312810	239.7
[M+HCOO]-	684.313751	251.0
[M+CH3COO]-	698.329401	262.7
[M+Na-2H]-	660.290216	243.8
[M]+	639.31500142	251.5
[M]-	639.31609858	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.322826

251.0

[M+Na]+

662.304768

249.8

[M-H]-

638.308274

255.0

[M+NH4]+

657.349373

245.3

[M+K]+

678.278708

248.1

[M+H-H2O]+

622.312810

239.7

[M+HCOO]-

684.313751

251.0

[M+CH3COO]-

698.329401

262.7

[M+Na-2H]-

660.290216

243.8

[M]+

639.31500142

251.5

[M]-

639.31609858

251.5

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

Bilastine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe