CID 3049883

3-(3-oxobutyl)-1,2,3,3a,4,5-hexahydro-6h-indolo(3,2,1-de)(1,5)naphthyridin-6-one

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CC(=O)CCN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C18H20N2O2/c1-12(21)8-10-19-11-9-14-13-4-2-3-5-15(13)20-17(22)7-6-16(19)18(14)20/h2-5,16H,6-11H2,1H3
InChIKey
ZIHSLWQWTCJEDO-UHFFFAOYSA-N
Compound name
6-(3-oxobutyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

296.15247 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.159746 170.1
[M+Na]+ 319.141688 177.8
[M-H]- 295.145194 172.4
[M+NH4]+ 314.186293 187.7
[M+K]+ 335.115628 172.4
[M+H-H2O]+ 279.149730 161.6
[M+HCOO]- 341.150671 184.2
[M+CH3COO]- 355.166321 180.3
[M+Na-2H]- 317.127136 172.8
[M]+ 296.15192142 170.8
[M]- 296.15301858 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe