CID 121336

Mecambrine

Structural Information

Molecular Formula
C18H17NO3
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3
InChI
InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1
InChIKey
NMVDXQMYKKNYFO-ZDUSSCGKSA-N
Compound name
(12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 164.9
[M+Na]+ 318.11007 174.3
[M-H]- 294.11357 172.7
[M+NH4]+ 313.15467 185.5
[M+K]+ 334.08401 171.2
[M+H-H2O]+ 278.11811 158.4
[M+HCOO]- 340.11905 179.0
[M+CH3COO]- 354.13470 177.0
[M+Na-2H]- 316.09552 168.5
[M]+ 295.12030 165.7
[M]- 295.12140 165.7
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

No patent data available for this compound.