CID 3047523

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

Structural Information

Molecular Formula
C22H25N3
SMILES
C1CN2CC3=C(CC2CN1CCC4=CC=CC=C4)C5=CC=CC=C5N3
InChI
InChI=1S/C22H25N3/c1-2-6-17(7-3-1)10-11-24-12-13-25-16-22-20(14-18(25)15-24)19-8-4-5-9-21(19)23-22/h1-9,18,23H,10-16H2
InChIKey
QIEMUKBAGNYTMM-UHFFFAOYSA-N
Compound name
6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.20483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.21211 180.3
[M+Na]+ 354.19405 186.5
[M-H]- 330.19755 183.0
[M+NH4]+ 349.23865 193.5
[M+K]+ 370.16799 177.6
[M+H-H2O]+ 314.20209 168.9
[M+HCOO]- 376.20303 191.9
[M+CH3COO]- 390.21868 188.2
[M+Na-2H]- 352.17950 183.6
[M]+ 331.20428 175.3
[M]- 331.20538 175.3
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.