CID 3074622

160244-10-0

Structural Information

Molecular Formula
C25H33N7O2
SMILES
CC1=CC2=C(C(=N1)N3CCCCC3)C(=O)N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5
InChI
InChI=1S/C25H33N7O2/c1-19-18-20-21(22(28-19)30-11-3-2-4-12-30)24(34)32(23(20)33)13-6-5-10-29-14-16-31(17-15-29)25-26-8-7-9-27-25/h7-9,18H,2-6,10-17H2,1H3
InChIKey
YIKROCZJUXBFJS-UHFFFAOYSA-N
Compound name
6-methyl-4-piperidin-1-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.26956 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.27684 221.7
[M+Na]+ 486.25878 225.4
[M-H]- 462.26228 224.0
[M+NH4]+ 481.30338 221.7
[M+K]+ 502.23272 216.5
[M+H-H2O]+ 446.26682 205.5
[M+HCOO]- 508.26776 225.7
[M+CH3COO]- 522.28341 224.6
[M+Na-2H]- 484.24423 215.8
[M]+ 463.26901 215.4
[M]- 463.27011 215.4
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.