Hydroxybilastine-glucuronide (C33H43N3O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)CC(N2CCC(CC2)C3=NC4=CC=CC=C4N3CCOC)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C33H43N3O10/c1-33(2,32(42)43)21-10-8-19(9-11-21)18-24(45-31-27(39)25(37)26(38)28(46-31)30(40)41)35-14-12-20(13-15-35)29-34-22-6-4-5-7-23(22)36(29)16-17-44-3/h4-11,20,24-28,31,37-39H,12-18H2,1-3H3,(H,40,41)(H,42,43)

InChIKey

HISHHKVSZKNNBU-UHFFFAOYSA-N

Compound name

6-[2-[4-(2-carboxypropan-2-yl)phenyl]-1-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethoxy]-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]+	642.302136	245.8
[M+Na]+	664.284078	243.7
[M-H]-	640.287584	248.8
[M+NH4]+	659.328683	239.1
[M+K]+	680.258018	243.5
[M+H-H2O]+	624.292120	235.3
[M+HCOO]-	686.293061	244.0
[M+CH3COO]-	700.308711	262.4
[M+Na-2H]-	662.269526	238.6
[M]+	641.29431142	245.5
[M]-	641.29540858	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.302136

245.8

[M+Na]+

664.284078

243.7

[M-H]-

640.287584

248.8

[M+NH4]+

659.328683

239.1

[M+K]+

680.258018

243.5

[M+H-H2O]+

624.292120

235.3

[M+HCOO]-

686.293061

244.0

[M+CH3COO]-

700.308711

262.4

[M+Na-2H]-

662.269526

238.6

[M]+

641.29431142

245.5

[M]-

641.29540858

245.5

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

Hydroxybilastine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe