CID 5480818

Chembl140891

Structural Information

Molecular Formula
C20H11N3O3
SMILES
C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)N(C4=O)O
InChI
InChI=1S/C20H11N3O3/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23(19)26)10-6-2-4-8-12(10)22-18/h1-8,21-22,26H
InChIKey
DMLLKLSVYCLGQY-UHFFFAOYSA-N
Compound name
13-hydroxy-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

1
Patents

341.08005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08733 175.9
[M+Na]+ 364.06927 190.8
[M-H]- 340.07277 180.5
[M+NH4]+ 359.11387 194.4
[M+K]+ 380.04321 182.2
[M+H-H2O]+ 324.07731 170.3
[M+HCOO]- 386.07825 192.8
[M+CH3COO]- 400.09390 187.7
[M+Na-2H]- 362.05472 178.7
[M]+ 341.07950 180.9
[M]- 341.08060 180.9
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