CID 498091

3,4-dimethoxy-6-methyl-12h-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinolin-6-ium

Structural Information

Molecular Formula
C20H18NO4
SMILES
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)CC4=CC5=C(C=C42)OCO5
InChI
InChI=1S/C20H18NO4/c1-21-9-15-12(4-5-16(22-2)20(15)23-3)14-6-11-7-17-18(25-10-24-17)8-13(11)19(14)21/h4-5,7-9H,6,10H2,1-3H3/q+1
InChIKey
PLFPONPYHSHMAW-UHFFFAOYSA-N
Compound name
16,17-dimethoxy-20-methyl-5,7-dioxa-20-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,12,14,16,18-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1236 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13088 178.8
[M+Na]+ 359.11282 189.9
[M-H]- 335.11632 187.5
[M+NH4]+ 354.15742 196.3
[M+K]+ 375.08676 182.1
[M+H-H2O]+ 319.12086 175.1
[M+HCOO]- 381.12180 195.5
[M+CH3COO]- 395.13745 191.0
[M+Na-2H]- 357.09827 185.0
[M]+ 336.12305 185.8
[M]- 336.12415 185.8
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.