CID 18619

Laudexium methylsulfate

Structural Information

Molecular Formula
C52H74N2O8
SMILES
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCCCCCCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
InChI
InChI=1S/C52H74N2O8/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3/q+2
InChIKey
LZVKNJYOWMYBAU-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

854.5445 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.55178 321.7
[M+Na]+ 877.53372 338.5
[M+NH4]+ 872.57832 328.8
[M+K]+ 893.50766 323.5
[M-H]- 853.53722 331.9
[M+Na-2H]- 875.51917 327.6
[M]+ 854.54395 328.2
[M]- 854.54505 328.2
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

patents stripe