CID 6482973

[1,3]benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-6-(2-oxopropyl)-

Structural Information

Molecular Formula
C24H22NO5
SMILES
CC(=O)CC1=CC2=C(C3=CC4=C(C=C13)OCO4)[N+](=CC5=CC(=C(C=C52)OC)OC)C
InChI
InChI=1S/C24H22NO5/c1-13(26)5-14-6-18-17-8-21(28-4)20(27-3)7-15(17)11-25(2)24(18)19-10-23-22(9-16(14)19)29-12-30-23/h6-11H,5,12H2,1-4H3/q+1
InChIKey
VSDFTWNENOTFMG-UHFFFAOYSA-N
Compound name
1-(2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.1498 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15708 200.4
[M+Na]+ 427.13902 210.9
[M-H]- 403.14252 208.8
[M+NH4]+ 422.18362 213.0
[M+K]+ 443.11296 203.0
[M+H-H2O]+ 387.14706 193.9
[M+HCOO]- 449.14800 215.1
[M+CH3COO]- 463.16365 222.4
[M+Na-2H]- 425.12447 206.4
[M]+ 404.14925 209.3
[M]- 404.15035 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.