CID 56603722

Ssr-181507

Structural Information

Molecular Formula
C24H27ClN2O3
SMILES
C1C[C@H]2CC(C[C@@H]1N2C(=O)C3=CC=CC=C3)CNC[C@H]4COC5=C(O4)C=C(C=C5)Cl
InChI
InChI=1S/C24H27ClN2O3/c25-18-6-9-22-23(12-18)30-21(15-29-22)14-26-13-16-10-19-7-8-20(11-16)27(19)24(28)17-4-2-1-3-5-17/h1-6,9,12,16,19-21,26H,7-8,10-11,13-15H2/t16?,19-,20+,21-/m0/s1
InChIKey
VDQJQKSTXHXBME-DTHFOOOUSA-N
Compound name
[(1S,5R)-3-[[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

426.17102 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17830 202.7
[M+Na]+ 449.16024 215.7
[M+NH4]+ 444.20484 211.4
[M+K]+ 465.13418 208.9
[M-H]- 425.16374 211.0
[M+Na-2H]- 447.14569 205.7
[M]+ 426.17047 207.2
[M]- 426.17157 207.2
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.