CID 5482342

245106-23-4

Structural Information

Molecular Formula
C22H15N3O2
SMILES
CC1=C2C(=CC=C1)C3=C4C(=C5C6=CC=CC(=C6NC5=C3N2)C)C(=O)NC4=O
InChI
InChI=1S/C22H15N3O2/c1-9-5-3-7-11-13-15-16(22(27)25-21(15)26)14-12-8-4-6-10(2)18(12)24-20(14)19(13)23-17(9)11/h3-8,23-24H,1-2H3,(H,25,26,27)
InChIKey
DYJPDRYQOSBRFK-UHFFFAOYSA-N
Compound name
5,21-dimethyl-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

0
Patents

353.11642 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12370 184.1
[M+Na]+ 376.10564 199.2
[M-H]- 352.10914 188.6
[M+NH4]+ 371.15024 202.4
[M+K]+ 392.07958 189.4
[M+H-H2O]+ 336.11368 178.4
[M+HCOO]- 398.11462 200.1
[M+CH3COO]- 412.13027 195.4
[M+Na-2H]- 374.09109 184.8
[M]+ 353.11587 188.7
[M]- 353.11697 188.7
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.