CID 3075512

184691-50-7

Structural Information

Molecular Formula
C24H28N6O2
SMILES
CN1C2=CC=CC=C2C3=C1C(=O)N(C(=O)C3)CCCCN4CCN(CC4)C5=NC=CC=N5
InChI
InChI=1S/C24H28N6O2/c1-27-20-8-3-2-7-18(20)19-17-21(31)30(23(32)22(19)27)12-5-4-11-28-13-15-29(16-14-28)24-25-9-6-10-26-24/h2-3,6-10H,4-5,11-17H2,1H3
InChIKey
KJWDCTPGSSTDHV-UHFFFAOYSA-N
Compound name
9-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-pyrido[3,4-b]indole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2274 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.23468 212.2
[M+Na]+ 455.21662 219.4
[M-H]- 431.22012 214.9
[M+NH4]+ 450.26122 216.6
[M+K]+ 471.19056 210.5
[M+H-H2O]+ 415.22466 197.6
[M+HCOO]- 477.22560 220.7
[M+CH3COO]- 491.24125 217.6
[M+Na-2H]- 453.20207 210.5
[M]+ 432.22685 210.6
[M]- 432.22795 210.6
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.