CID 3065017

106301-69-3

Structural Information

Molecular Formula
C38H40N2O8
SMILES
COC1=C2C3=C(CC4C5(C3(CCN4CC#CCN6CCC78C9C(=O)CCC7(C6CC3=C8C(=C(C=C3)OC)O9)O)C(O2)C(=O)CC5)O)C=C1
InChI
InChI=1S/C38H40N2O8/c1-45-25-7-5-21-19-27-37(43)11-9-23(41)33-35(37,29(21)31(25)47-33)13-17-39(27)15-3-4-16-40-18-14-36-30-22-6-8-26(46-2)32(30)48-34(36)24(42)10-12-38(36,44)28(40)20-22/h5-8,27-28,33-34,43-44H,9-20H2,1-2H3
InChIKey
PELNUCQIKLNPAW-UHFFFAOYSA-N
Compound name
3-[4-(4a-hydroxy-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl)but-2-ynyl]-4a-hydroxy-9-methoxy-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

652.27844 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.28572 226.4
[M+Na]+ 675.26766 234.5
[M-H]- 651.27116 227.1
[M+NH4]+ 670.31226 235.7
[M+K]+ 691.24160 218.0
[M+H-H2O]+ 635.27570 205.8
[M+HCOO]- 697.27664 213.9
[M+CH3COO]- 711.29229 226.9
[M+Na-2H]- 673.25311 222.7
[M]+ 652.27789 221.7
[M]- 652.27899 221.7
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.