CID 206442

Pyrazino(1',2':1,6)pyrido(3,4-b)indol-1(2h)-one, 3,4,6,7,12,12a-hexahydro-6-phenyl-, (z)-(+-)-

Structural Information

Molecular Formula
C20H19N3O
SMILES
C1CN2[C@H](CC3=C([C@@H]2C4=CC=CC=C4)NC5=CC=CC=C35)C(=O)N1
InChI
InChI=1S/C20H19N3O/c24-20-17-12-15-14-8-4-5-9-16(14)22-18(15)19(23(17)11-10-21-20)13-6-2-1-3-7-13/h1-9,17,19,22H,10-12H2,(H,21,24)/t17-,19+/m1/s1
InChIKey
OLFJLAVFMZZYDH-MJGOQNOKSA-N
Compound name
(2S,8R)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1528 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16008 174.6
[M+Na]+ 340.14202 182.4
[M-H]- 316.14552 176.9
[M+NH4]+ 335.18662 187.9
[M+K]+ 356.11596 173.3
[M+H-H2O]+ 300.15006 164.4
[M+HCOO]- 362.15100 185.7
[M+CH3COO]- 376.16665 183.1
[M+Na-2H]- 338.12747 178.1
[M]+ 317.15225 168.5
[M]- 317.15335 168.5
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.