CID 122773

Liriodenine methiodide

Structural Information

Molecular Formula
C18H12NO3
SMILES
C[N+]1=C2C3=C(C4=CC=CC=C4C2=O)C5=C(C=C3C=C1)OCO5
InChI
InChI=1S/C18H12NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-8H,9H2,1H3/q+1
InChIKey
BRQKXMWFKVMNOH-UHFFFAOYSA-N
Compound name
11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

290.08173 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08901 163.7
[M+Na]+ 313.07095 174.5
[M-H]- 289.07445 171.2
[M+NH4]+ 308.11555 181.2
[M+K]+ 329.04489 166.0
[M+H-H2O]+ 273.07899 158.4
[M+HCOO]- 335.07993 179.1
[M+CH3COO]- 349.09558 176.0
[M+Na-2H]- 311.05640 173.9
[M]+ 290.08118 167.2
[M]- 290.08228 167.2
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.