CID 3065029

106385-86-8

Structural Information

Molecular Formula
C40H46N2O6
SMILES
C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)CC#CC[N+]6(CCC78C9C6CC1=C7C(=C(C=C1)OC)OC8C(C=C9)O)C
InChI
InChI=1S/C40H46N2O6/c1-41(19-15-39-25-9-11-29(43)37(39)47-35-31(45-3)13-7-23(33(35)39)21-27(25)41)17-5-6-18-42(2)20-16-40-26-10-12-30(44)38(40)48-36-32(46-4)14-8-24(34(36)40)22-28(26)42/h7-14,25-30,37-38,43-44H,15-22H2,1-4H3/q+2
InChIKey
KVZSOTZYJZNHHN-UHFFFAOYSA-N
Compound name
3-[4-(7-hydroxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)but-2-ynyl]-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3356 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.34288 235.7
[M+Na]+ 673.32482 243.0
[M-H]- 649.32832 237.1
[M+NH4]+ 668.36942 244.9
[M+K]+ 689.29876 216.3
[M+H-H2O]+ 633.33286 217.4
[M+HCOO]- 695.33380 223.8
[M+CH3COO]- 709.34945 235.3
[M+Na-2H]- 671.31027 234.7
[M]+ 650.33505 229.3
[M]- 650.33615 229.3
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.