CID 56605135

1193104-81-2

Structural Information

Molecular Formula
C54H74N2O12
SMILES
CC(CCCCOC(=O)CC[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)C)OC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
InChI
InChI=1S/C54H74N2O12/c1-36(68-54(58)22-26-56(3)24-20-40-33-50(64-9)52(66-11)35-42(40)44(56)29-38-16-18-46(60-5)48(31-38)62-7)14-12-13-27-67-53(57)21-25-55(2)23-19-39-32-49(63-8)51(65-10)34-41(39)43(55)28-37-15-17-45(59-4)47(30-37)61-6/h15-18,30-36,43-44H,12-14,19-29H2,1-11H3/q+2/t36?,43-,44-,55-,56-/m1/s1
InChIKey
PAKVVHQJBKSXKI-MNBFTIRFSA-N
Compound name
5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5242 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.53148 326.0
[M+Na]+ 965.51342 339.2
[M+NH4]+ 960.55802 329.7
[M+K]+ 981.48736 328.9
[M-H]- 941.51692 333.5
[M+Na-2H]- 963.49887 330.0
[M]+ 942.52365 330.8
[M]- 942.52475 330.8
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.