CID 5492746

84962-45-8

Structural Information

Molecular Formula
C20H21NO4
SMILES
COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC#C)[C@@H](O2)C(=O)CC5)O)C=C1
InChI
InChI=1S/C20H21NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h1,4-5,15,18,23H,6-11H2,2H3/t15-,18+,19+,20-/m1/s1
InChIKey
CJIBNJHPNWBQCT-XFWGSAIBSA-N
Compound name
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14706 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 181.4
[M+Na]+ 362.13628 192.1
[M+NH4]+ 357.18088 188.8
[M+K]+ 378.11022 180.6
[M-H]- 338.13978 175.5
[M+Na-2H]- 360.12173 179.5
[M]+ 339.14651 180.7
[M]- 339.14761 180.7
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.