CID 6480261

Chembl180589

Structural Information

Molecular Formula
C20H17N3O2
SMILES
C\1COC2=CC=CC=C2CNC(=O)C3=NC4=C(/C=C1)C=NC=C4C=C3
InChI
InChI=1S/C20H17N3O2/c24-20-17-9-8-16-12-21-11-15(19(16)23-17)6-3-4-10-25-18-7-2-1-5-14(18)13-22-20/h1-3,5-9,11-12H,4,10,13H2,(H,22,24)/b6-3+
InChIKey
BFEIVOFXEOQJCC-ZZXKWVIFSA-N
Compound name
(14E)-11-oxa-3,18,23-triazatetracyclo[14.6.2.05,10.020,24]tetracosa-1(23),5,7,9,14,16(24),17,19,21-nonaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

331.13208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13936 175.6
[M+Na]+ 354.12130 182.9
[M-H]- 330.12480 173.3
[M+NH4]+ 349.16590 183.6
[M+K]+ 370.09524 178.3
[M+H-H2O]+ 314.12934 168.3
[M+HCOO]- 376.13028 185.6
[M+CH3COO]- 390.14593 183.0
[M+Na-2H]- 352.10675 183.9
[M]+ 331.13153 171.3
[M]- 331.13263 171.3
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