CID 419424

Nsc114758

Structural Information

Molecular Formula
C46H50N4O6
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=CC=C3NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
InChI
InChI=1S/C46H50N4O6/c1-49-21-19-31-25-41(53-3)43(55-5)27-35(31)39(49)23-33-11-7-9-13-37(33)47-45(51)29-15-17-30(18-16-29)46(52)48-38-14-10-8-12-34(38)24-40-36-28-44(56-6)42(54-4)26-32(36)20-22-50(40)2/h7-18,25-28,39-40H,19-24H2,1-6H3,(H,47,51)(H,48,52)
InChIKey
JKZKKMSAECGWSJ-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.37305 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.38033 285.8
[M+Na]+ 777.36227 284.4
[M-H]- 753.36577 296.7
[M+NH4]+ 772.40687 278.1
[M+K]+ 793.33621 280.2
[M+H-H2O]+ 737.37031 266.8
[M+HCOO]- 799.37125 292.5
[M+CH3COO]- 813.38690 285.0
[M+Na-2H]- 775.34772 279.2
[M]+ 754.37250 286.6
[M]- 754.37360 286.6
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.