CID 489124

Chembl300559

Structural Information

Molecular Formula
C23H17N3O2
SMILES
CCCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O
InChI
InChI=1S/C23H17N3O2/c1-2-11-26-15-10-6-4-8-13(15)17-19-18(22(27)25-23(19)28)16-12-7-3-5-9-14(12)24-20(16)21(17)26/h3-10,24H,2,11H2,1H3,(H,25,27,28)
InChIKey
MKBYRMKWMBPATP-UHFFFAOYSA-N
Compound name
3-propyl-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13936 187.7
[M+Na]+ 390.12130 201.9
[M-H]- 366.12480 192.8
[M+NH4]+ 385.16590 205.8
[M+K]+ 406.09524 192.5
[M+H-H2O]+ 350.12934 181.0
[M+HCOO]- 412.13028 204.8
[M+CH3COO]- 426.14593 198.8
[M+Na-2H]- 388.10675 188.7
[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.