CID 44295770

Chembl298580

Structural Information

Molecular Formula
C23H23ClN2O
SMILES
CN1[C@@H]2CCC1C([C@H](C2)C3=CC=C(C=C3)Cl)C4=CC(=NO4)C5=CC=CC=C5
InChI
InChI=1S/C23H23ClN2O/c1-26-18-11-12-21(26)23(19(13-18)15-7-9-17(24)10-8-15)22-14-20(25-27-22)16-5-3-2-4-6-16/h2-10,14,18-19,21,23H,11-13H2,1H3/t18-,19-,21?,23?/m1/s1
InChIKey
ZGCYMNJHHKQEGA-SNIUIWFXSA-N
Compound name
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

9
Patents

378.1499 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15718 193.5
[M+Na]+ 401.13912 201.6
[M-H]- 377.14262 203.4
[M+NH4]+ 396.18372 207.0
[M+K]+ 417.11306 194.7
[M+H-H2O]+ 361.14716 183.7
[M+HCOO]- 423.14810 204.6
[M+CH3COO]- 437.16375 203.1
[M+Na-2H]- 399.12457 190.6
[M]+ 378.14935 194.2
[M]- 378.15045 194.2
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

patents stripe