CID 164522

Bepotastine

Structural Information

Molecular Formula
C21H25ClN2O3
SMILES
C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
InChI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
InChIKey
YWGDOWXRIALTES-NRFANRHFSA-N
Compound name
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

73
References

4818
Patents

388.15536 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16264 192.7
[M+Na]+ 411.14458 205.9
[M+NH4]+ 406.18918 199.2
[M+K]+ 427.11852 198.1
[M-H]- 387.14808 196.7
[M+Na-2H]- 409.13003 200.0
[M]+ 388.15481 195.9
[M]- 388.15591 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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