CID 3570

Chembl61867

Structural Information

Molecular Formula
C22H15N3O2
SMILES
CCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O
InChI
InChI=1S/C22H15N3O2/c1-2-25-14-10-6-4-8-12(14)16-18-17(21(26)24-22(18)27)15-11-7-3-5-9-13(11)23-19(15)20(16)25/h3-10,23H,2H2,1H3,(H,24,26,27)
InChIKey
GRLDAHPZRAVINS-UHFFFAOYSA-N
Compound name
3-ethyl-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-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

353.11642 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12370 183.2
[M+Na]+ 376.10564 197.9
[M-H]- 352.10914 188.5
[M+NH4]+ 371.15024 201.9
[M+K]+ 392.07958 188.7
[M+H-H2O]+ 336.11368 176.7
[M+HCOO]- 398.11462 200.7
[M+CH3COO]- 412.13027 194.8
[M+Na-2H]- 374.09109 184.8
[M]+ 353.11587 188.9
[M]- 353.11697 188.9
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

patents stripe