CID 10144

Liriodenine

Structural Information

Molecular Formula
C17H9NO3
SMILES
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
InChIKey
MUMCCPUVOAUBAN-UHFFFAOYSA-N
Compound name
3,5-dioxa-11-azapentacyclo[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
3
Annotation Hits

72
References

1087
Patents

275.05826 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06554 155.8
[M+Na]+ 298.04748 166.8
[M-H]- 274.05098 162.9
[M+NH4]+ 293.09208 174.0
[M+K]+ 314.02142 163.7
[M+H-H2O]+ 258.05552 148.0
[M+HCOO]- 320.05646 172.0
[M+CH3COO]- 334.07211 168.7
[M+Na-2H]- 296.03293 164.9
[M]+ 275.05771 159.7
[M]- 275.05881 159.7
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

patents stripe