CID 489125

Chembl418479

Structural Information

Molecular Formula
C23H17N3O2
SMILES
CC(C)N1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O
InChI
InChI=1S/C23H17N3O2/c1-11(2)26-15-10-6-4-8-13(15)17-19-18(22(27)25-23(19)28)16-12-7-3-5-9-14(12)24-20(16)21(17)26/h3-11,24H,1-2H3,(H,25,27,28)
InChIKey
BUQFPJLZYIYRHD-UHFFFAOYSA-N
Compound name
3-propan-2-yl-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

367.13208 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13936 188.2
[M+Na]+ 390.12130 201.9
[M-H]- 366.12480 193.5
[M+NH4]+ 385.16590 206.2
[M+K]+ 406.09524 193.2
[M+H-H2O]+ 350.12934 181.8
[M+HCOO]- 412.13028 204.3
[M+CH3COO]- 426.14593 199.2
[M+Na-2H]- 388.10675 188.2
[M]+ 367.13153 193.6
[M]- 367.13263 193.6
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.