CID 11281

Isothebaine

Structural Information

Molecular Formula
C19H21NO3
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
InChI
InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1
InChIKey
RQCOQZNIQLKGTN-ZDUSSCGKSA-N
Compound name
(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

169
Patents

311.15213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 173.8
[M+Na]+ 334.14135 182.1
[M-H]- 310.14485 176.6
[M+NH4]+ 329.18595 190.3
[M+K]+ 350.11529 177.4
[M+H-H2O]+ 294.14939 165.3
[M+HCOO]- 356.15033 187.3
[M+CH3COO]- 370.16598 184.0
[M+Na-2H]- 332.12680 178.5
[M]+ 311.15158 175.9
[M]- 311.15268 175.9
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