CID 71301325

Einecs 305-561-8

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN1CC[C@]23[C@@H]4C=CC(=O)[C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4
InChI
InChI=1S/C18H19NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11,14,16H,7-9H2,1-2H3/t11-,14+,16-,18-/m1/s1
InChIKey
DLQCMOZWGPWEFE-FRYJOBKFSA-N
Compound name
(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1365 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.143776 166.6
[M+Na]+ 320.125718 174.5
[M-H]- 296.129224 171.4
[M+NH4]+ 315.170323 187.2
[M+K]+ 336.099658 170.9
[M+H-H2O]+ 280.133760 158.1
[M+HCOO]- 342.134701 178.2
[M+CH3COO]- 356.150351 177.5
[M+Na-2H]- 318.111166 171.3
[M]+ 297.13595142 168.1
[M]- 297.13704858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.