CID 465921

Chembl127277

Structural Information

Molecular Formula
C20H13N3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(NC(=O)C4=C5C6=CC=CC=C6NC5=C3N2)O
InChI
InChI=1S/C20H13N3O2/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/h1-8,19,21-22,24H,(H,23,25)
InChIKey
PLHXPQPLYRWYLK-UHFFFAOYSA-N
Compound name
14-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-nonaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

327.10077 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10805 171.5
[M+Na]+ 350.08999 185.5
[M-H]- 326.09349 174.6
[M+NH4]+ 345.13459 190.0
[M+K]+ 366.06393 175.9
[M+H-H2O]+ 310.09803 166.1
[M+HCOO]- 372.09897 187.0
[M+CH3COO]- 386.11462 182.8
[M+Na-2H]- 348.07544 174.8
[M]+ 327.10022 174.1
[M]- 327.10132 174.1
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

patents stripe