CID 136734737

Chembl4638725

Structural Information

Molecular Formula
C18H13N3O2
SMILES
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=C(N4)C=C(C=C5)O
InChI
InChI=1S/C18H13N3O2/c22-10-5-6-11-12-7-8-21-17(16(12)19-15(11)9-10)20-14-4-2-1-3-13(14)18(21)23/h1-6,9,19,22H,7-8H2
InChIKey
LZNDAOKPOOIXKH-UHFFFAOYSA-N
Compound name
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10077 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10805 168.2
[M+Na]+ 326.08999 180.4
[M-H]- 302.09349 170.1
[M+NH4]+ 321.13459 183.8
[M+K]+ 342.06393 172.0
[M+H-H2O]+ 286.09803 159.2
[M+HCOO]- 348.09897 182.7
[M+CH3COO]- 362.11462 178.9
[M+Na-2H]- 324.07544 175.7
[M]+ 303.10022 168.9
[M]- 303.10132 168.9
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

No patent data available for this compound.