CID 5480815

Chembl138041

Structural Information

Molecular Formula
C20H12N4O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)N(C4=O)N
InChI
InChI=1S/C20H12N4O2/c21-24-19(25)15-13-9-5-1-3-7-11(9)22-17(13)18-14(16(15)20(24)26)10-6-2-4-8-12(10)23-18/h1-8,22-23H,21H2
InChIKey
GROIMOJMDVEEMB-UHFFFAOYSA-N
Compound name
13-amino-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

1
References

0
Patents

340.09604 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10332 175.0
[M+Na]+ 363.08526 189.8
[M-H]- 339.08876 180.4
[M+NH4]+ 358.12986 193.8
[M+K]+ 379.05920 181.0
[M+H-H2O]+ 323.09330 169.0
[M+HCOO]- 385.09424 193.8
[M+CH3COO]- 399.10989 187.0
[M+Na-2H]- 361.07071 178.3
[M]+ 340.09549 179.1
[M]- 340.09659 179.1
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.