CID 11597355

Sch-486757

Structural Information

Molecular Formula
C24H23Cl2N3O
SMILES
C1C[C@H]2CC(C[C@@H]1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(C5=NC=CC=N5)O
InChI
InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24?
InChIKey
MQWMHMZNBGQNMT-LDSCYUJKSA-N
Compound name
(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

22
Patents

439.12183 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12911 203.0
[M+Na]+ 462.11105 210.1
[M-H]- 438.11455 208.2
[M+NH4]+ 457.15565 213.3
[M+K]+ 478.08499 201.0
[M+H-H2O]+ 422.11909 190.7
[M+HCOO]- 484.12003 205.0
[M+CH3COO]- 498.13568 209.6
[M+Na-2H]- 460.09650 202.3
[M]+ 439.12128 202.0
[M]- 439.12238 202.0
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.