CID 3038971

(+-)-4-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2(1h)-yl)-2-butanone

Structural Information

Molecular Formula
C18H23N3O
SMILES
CC(=O)CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3
InChI
InChI=1S/C18H23N3O/c1-13(22)6-7-20-8-9-21-12-18-16(10-14(21)11-20)15-4-2-3-5-17(15)19-18/h2-5,14,19H,6-12H2,1H3
InChIKey
MPDDJJUHKSWBKG-UHFFFAOYSA-N
Compound name
4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1841 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.19138 172.3
[M+Na]+ 320.17332 178.7
[M-H]- 296.17682 172.1
[M+NH4]+ 315.21792 187.3
[M+K]+ 336.14726 172.1
[M+H-H2O]+ 280.18136 162.9
[M+HCOO]- 342.18230 183.2
[M+CH3COO]- 356.19795 180.8
[M+Na-2H]- 318.15877 174.6
[M]+ 297.18355 168.8
[M]- 297.18465 168.8
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

No patent data available for this compound.