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]+ 379.201616 182.8
[M+Na]+ 401.183558 183.4
[M-H]- 377.187064 181.0
[M+NH4]+ 396.228163 195.2
[M+K]+ 417.157498 178.3
[M+H-H2O]+ 361.191600 171.4
[M+HCOO]- 423.192541 184.8
[M+CH3COO]- 437.208191 187.7
[M+Na-2H]- 399.169006 188.9
[M]+ 378.19379142 179.8
[M]- 378.19488858 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