CID 3075511

1h-pyrido(3,4-b)indole-1,3(2h)-dione, 4,9-dihydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-

Structural Information

Molecular Formula
C23H26N6O2
SMILES
C1CN(CCN1CCCCN2C(=O)CC3=C(C2=O)NC4=CC=CC=C34)C5=NC=CC=N5
InChI
InChI=1S/C23H26N6O2/c30-20-16-18-17-6-1-2-7-19(17)26-21(18)22(31)29(20)11-4-3-10-27-12-14-28(15-13-27)23-24-8-5-9-25-23/h1-2,5-9,26H,3-4,10-16H2
InChIKey
GBUXMQFITLDNOE-UHFFFAOYSA-N
Compound name
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,9-dihydropyrido[3,4-b]indole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.21173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21901 205.9
[M+Na]+ 441.20095 212.3
[M-H]- 417.20445 207.2
[M+NH4]+ 436.24555 209.9
[M+K]+ 457.17489 202.9
[M+H-H2O]+ 401.20899 191.7
[M+HCOO]- 463.20993 213.4
[M+CH3COO]- 477.22558 210.9
[M+Na-2H]- 439.18640 205.4
[M]+ 418.21118 202.0
[M]- 418.21228 202.0
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.