CID 3038954

2-(p-fluorophenacyl)-1,2,3,4,6,7,12,12a-octahydropyrazino(2',1':6,1)pyrido(3,4-b)indole

Structural Information

Molecular Formula
C22H22FN3O
SMILES
C1CN2CC3=C(CC2CN1CC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C22H22FN3O/c23-16-7-5-15(6-8-16)22(27)14-25-9-10-26-13-21-19(11-17(26)12-25)18-3-1-2-4-20(18)24-21/h1-8,17,24H,9-14H2
InChIKey
APWDBIQGNKYPNM-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.17468 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.18196 187.1
[M+Na]+ 386.16390 193.9
[M-H]- 362.16740 188.9
[M+NH4]+ 381.20850 198.9
[M+K]+ 402.13784 185.2
[M+H-H2O]+ 346.17194 175.2
[M+HCOO]- 408.17288 196.8
[M+CH3COO]- 422.18853 194.4
[M+Na-2H]- 384.14935 188.1
[M]+ 363.17413 181.7
[M]- 363.17523 181.7
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.