CID 131770038

4r-hydroxy solifenacin

Structural Information

Molecular Formula
C23H26N2O3
SMILES
C1CN2CCC1C(C2)OC(=O)N3C[C@@H](C4=CC=CC=C4[C@@H]3C5=CC=CC=C5)O
InChI
InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21?,22-/m0/s1
InChIKey
LRNNBJBAUXSVMH-NHNZYLEHSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.19434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.20162 182.8
[M+Na]+ 401.18356 183.4
[M-H]- 377.18706 181.0
[M+NH4]+ 396.22816 195.2
[M+K]+ 417.15750 178.3
[M+H-H2O]+ 361.19160 171.4
[M+HCOO]- 423.19254 184.8
[M+CH3COO]- 437.20819 187.7
[M+Na-2H]- 399.16901 188.9
[M]+ 378.19379 179.8
[M]- 378.19489 179.8
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

patents stripe