CID 169502027

Bilastine-glucuronide

Structural Information

Molecular Formula
C34H45N3O9
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

639.31555 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.32283 251.0
[M+Na]+ 662.30477 249.8
[M-H]- 638.30827 255.0
[M+NH4]+ 657.34937 245.3
[M+K]+ 678.27871 248.1
[M+H-H2O]+ 622.31281 239.7
[M+HCOO]- 684.31375 251.0
[M+CH3COO]- 698.32940 262.7
[M+Na-2H]- 660.29022 243.8
[M]+ 639.31500 251.5
[M]- 639.31610 251.5
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.