CID 429081

Nsc247051

Structural Information

Molecular Formula
C43H56N2O8
SMILES
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC(=C(C=C4CC5C6=CC(=C(C=C6CC[N+]5(C)C)OC)OC)OC)OC)OC)OC)C
InChI
InChI=1S/C43H56N2O8/c1-44(2)16-14-28-21-37(47-6)40(50-9)24-31(28)33(44)18-27-12-13-35(46-5)43(19-27)53-36-26-42(52-11)39(49-8)23-30(36)20-34-32-25-41(51-10)38(48-7)22-29(32)15-17-45(34,3)4/h12-13,19,21-26,33-34H,14-18,20H2,1-11H3/q+2
InChIKey
XCLBDNOYLJKGLS-UHFFFAOYSA-N
Compound name
1-[[3-[2-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-4,5-dimethoxyphenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.4037 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.41098 293.6
[M+Na]+ 751.39292 296.1
[M-H]- 727.39642 303.1
[M+NH4]+ 746.43752 292.5
[M+K]+ 767.36686 282.8
[M+H-H2O]+ 711.40096 279.6
[M+HCOO]- 773.40190 298.3
[M+CH3COO]- 787.41755 276.2
[M+Na-2H]- 749.37837 291.5
[M]+ 728.40315 300.4
[M]- 728.40425 300.4
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.