CID 209716

5,5'-((methylimino)dimethylene)bis(7-methyl-1,3-dioxolo(4,5-g)isoquinoline) dihydrochloride

Structural Information

Molecular Formula
C25H23N3O4
SMILES
CC1=CC2=CC3=C(C=C2C(=N1)CN(C)CC4=NC(=CC5=CC6=C(C=C54)OCO6)C)OCO3
InChI
InChI=1S/C25H23N3O4/c1-14-4-16-6-22-24(31-12-29-22)8-18(16)20(26-14)10-28(3)11-21-19-9-25-23(30-13-32-25)7-17(19)5-15(2)27-21/h4-9H,10-13H2,1-3H3
InChIKey
QPZPHEUVDFUDEH-UHFFFAOYSA-N
Compound name
N-methyl-1-(7-methyl-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N-[(7-methyl-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.16885 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17613 204.1
[M+Na]+ 452.15807 214.3
[M-H]- 428.16157 216.3
[M+NH4]+ 447.20267 213.7
[M+K]+ 468.13201 213.5
[M+H-H2O]+ 412.16611 195.7
[M+HCOO]- 474.16705 218.6
[M+CH3COO]- 488.18270 214.4
[M+Na-2H]- 450.14352 205.9
[M]+ 429.16830 213.2
[M]- 429.16940 213.2
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

No patent data available for this compound.