CID 5745818

63868-45-1

Structural Information

Molecular Formula
C19H25NO4
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCOC)O[C@H]3[C@H](CC4)O
InChI
InChI=1S/C19H25NO4/c1-20-8-7-19-12-4-5-14(21)18(19)24-17-15(23-10-22-2)6-3-11(16(17)19)9-13(12)20/h3,6,12-14,18,21H,4-5,7-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1
InChIKey
FCYQIDFMSYIAEB-LEPYJNQMSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.17834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 176.3
[M+Na]+ 354.16756 181.8
[M-H]- 330.17106 178.9
[M+NH4]+ 349.21216 194.6
[M+K]+ 370.14150 178.6
[M+H-H2O]+ 314.17560 168.0
[M+HCOO]- 376.17654 184.4
[M+CH3COO]- 390.19219 185.2
[M+Na-2H]- 352.15301 179.5
[M]+ 331.17779 177.2
[M]- 331.17889 177.2
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.