CID 118753507

Chembl3542410

Structural Information

Molecular Formula
C20H17N3O4
SMILES
C1CN(CCOC1=O)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O
InChI
InChI=1S/C20H17N3O4/c24-17-6-7-23(8-9-26-17)11-12-4-5-15-14(10-12)19-18-13(20(25)22-21-19)2-1-3-16(18)27-15/h1-5,10H,6-9,11H2,(H,22,25)
InChIKey
LWSLDMCDFCONCL-UHFFFAOYSA-N
Compound name
4-[(7-oxo-1,4-oxazepan-4-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12192 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.129196 185.9
[M+Na]+ 386.111138 194.0
[M-H]- 362.114644 191.5
[M+NH4]+ 381.155743 193.5
[M+K]+ 402.085078 193.4
[M+H-H2O]+ 346.119180 175.2
[M+HCOO]- 408.120121 195.3
[M+CH3COO]- 422.135771 194.2
[M+Na-2H]- 384.096586 191.9
[M]+ 363.12137142 183.4
[M]- 363.12246858 183.4
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.