CID 5327723

Arcyriaflavin a

Structural Information

Molecular Formula
C20H11N3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)NC4=O
InChI
InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
InChIKey
KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Compound name
3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

114
Patents

325.0851 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09238 171.9
[M+Na]+ 348.07432 186.5
[M-H]- 324.07782 176.2
[M+NH4]+ 343.11892 191.0
[M+K]+ 364.04826 177.0
[M+H-H2O]+ 308.08236 166.0
[M+HCOO]- 370.08330 188.9
[M+CH3COO]- 384.09895 183.7
[M+Na-2H]- 346.05977 175.3
[M]+ 325.08455 175.3
[M]- 325.08565 175.3
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

patents stripe