CID 6480262

Chembl180102

Structural Information

Molecular Formula
C21H19N3O2
SMILES
C1C/C=C/C2=C3C(=CN=C2)C=CC(=N3)C(=O)NCC4=CC=CC=C4OC1
InChI
InChI=1S/C21H19N3O2/c25-21-18-10-9-17-13-22-12-16(20(17)24-18)7-2-1-5-11-26-19-8-4-3-6-15(19)14-23-21/h2-4,6-10,12-13H,1,5,11,14H2,(H,23,25)/b7-2+
InChIKey
ASVDIATZMVBTPY-FARCUNLSSA-N
Compound name
(15E)-11-oxa-3,19,24-triazatetracyclo[15.6.2.05,10.021,25]pentacosa-1(24),5,7,9,15,17(25),18,20,22-nonaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

345.14774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15502 179.3
[M+Na]+ 368.13696 185.9
[M-H]- 344.14046 177.1
[M+NH4]+ 363.18156 186.6
[M+K]+ 384.11090 181.3
[M+H-H2O]+ 328.14500 171.9
[M+HCOO]- 390.14594 188.5
[M+CH3COO]- 404.16159 186.2
[M+Na-2H]- 366.12241 186.9
[M]+ 345.14719 174.2
[M]- 345.14829 174.2
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