CID 3038965

5-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2-yl)-1-phenyl-1-pentanone

Structural Information

Molecular Formula
C25H29N3O
SMILES
C1CN2CC3=C(CC2CN1CCCCC(=O)C4=CC=CC=C4)C5=CC=CC=C5N3
InChI
InChI=1S/C25H29N3O/c29-25(19-8-2-1-3-9-19)12-6-7-13-27-14-15-28-18-24-22(16-20(28)17-27)21-10-4-5-11-23(21)26-24/h1-5,8-11,20,26H,6-7,12-18H2
InChIKey
KVDQZVBFTWXKNJ-UHFFFAOYSA-N
Compound name
1-phenyl-5-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.23105 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.23833 198.2
[M+Na]+ 410.22027 212.0
[M+NH4]+ 405.26487 206.4
[M+K]+ 426.19421 203.9
[M-H]- 386.22377 202.1
[M+Na-2H]- 408.20572 202.7
[M]+ 387.23050 201.2
[M]- 387.23160 201.2
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.