CID 73426

6808-72-6

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC34C=CC(=O)C=C4)O)OC
InChI
InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m0/s1
InChIKey
PNJUPRNTSWJWAX-ZDUSSCGKSA-N
Compound name
(4S)-11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

140
Patents

297.1365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 169.2
[M+Na]+ 320.12572 178.4
[M-H]- 296.12922 173.7
[M+NH4]+ 315.17032 189.3
[M+K]+ 336.09966 173.1
[M+H-H2O]+ 280.13376 161.9
[M+HCOO]- 342.13470 184.5
[M+CH3COO]- 356.15035 180.4
[M+Na-2H]- 318.11117 172.5
[M]+ 297.13595 169.3
[M]- 297.13705 169.3
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