CID 56605135

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

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 334.2
[M+Na]+ 965.51342 328.1
[M-H]- 941.51692 340.5
[M+NH4]+ 960.55802 322.9
[M+K]+ 981.48736 319.3
[M+H-H2O]+ 925.52146 319.6
[M+HCOO]- 987.52240 332.8
[M+CH3COO]- 1001.5381 308.3
[M+Na-2H]- 963.49887 328.5
[M]+ 942.52365 345.0
[M]- 942.52475 345.0
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.