CID 3073577

150064-16-7

Structural Information

Molecular Formula
C28H34N10O2
SMILES
CC1=CC2=C(C(=N1)N3CCN(CC3)C4=NC=CC=N4)C(=O)N(C2=O)CCCCN5CCN(CC5)C6=NC=CC=N6
InChI
InChI=1S/C28H34N10O2/c1-21-20-22-23(24(33-21)35-16-18-37(19-17-35)28-31-8-5-9-32-28)26(40)38(25(22)39)11-3-2-10-34-12-14-36(15-13-34)27-29-6-4-7-30-27/h4-9,20H,2-3,10-19H2,1H3
InChIKey
NRRZOPOJEGRAEV-UHFFFAOYSA-N
Compound name
6-methyl-4-(4-pyrimidin-2-ylpiperazin-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

542.2866 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29388 240.5
[M+Na]+ 565.27582 244.6
[M-H]- 541.27932 242.4
[M+NH4]+ 560.32042 233.0
[M+K]+ 581.24976 233.0
[M+H-H2O]+ 525.28386 221.8
[M+HCOO]- 587.28480 240.2
[M+CH3COO]- 601.30045 240.6
[M+Na-2H]- 563.26127 234.2
[M]+ 542.28605 234.0
[M]- 542.28715 234.0
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.