CID 169501889

Hydroxybilastine-glucuronide

Structural Information

Molecular Formula
C33H43N3O10
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

641.29486 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.30214 245.8
[M+Na]+ 664.28408 243.7
[M-H]- 640.28758 248.8
[M+NH4]+ 659.32868 239.1
[M+K]+ 680.25802 243.5
[M+H-H2O]+ 624.29212 235.3
[M+HCOO]- 686.29306 244.0
[M+CH3COO]- 700.30871 262.4
[M+Na-2H]- 662.26953 238.6
[M]+ 641.29431 245.5
[M]- 641.29541 245.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.