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]+ 388.238326 195.9
[M+Na]+ 410.220268 200.2
[M-H]- 386.223774 198.0
[M+NH4]+ 405.264873 206.3
[M+K]+ 426.194208 191.4
[M+H-H2O]+ 370.228310 184.0
[M+HCOO]- 432.229251 205.5
[M+CH3COO]- 446.244901 202.1
[M+Na-2H]- 408.205716 196.6
[M]+ 387.23050142 191.7
[M]- 387.23159858 191.7
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.