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]+ 296.128126 164.9
[M+Na]+ 318.110068 174.3
[M-H]- 294.113574 172.7
[M+NH4]+ 313.154673 185.5
[M+K]+ 334.084008 171.2
[M+H-H2O]+ 278.118110 158.4
[M+HCOO]- 340.119051 179.0
[M+CH3COO]- 354.134701 177.0
[M+Na-2H]- 316.095516 168.5
[M]+ 295.12030142 165.7
[M]- 295.12139858 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.