CID 13453052

4(1h)-pyrimidinone, 2-((3-((2-((dimethylamino)methyl)-1h-benzimidazol-5-yl)oxy)propyl)amino)-5-((3-((dimethylamino)methyl)phenyl)methyl)-

Structural Information

Molecular Formula
C27H35N7O2
SMILES
CN(C)CC1=CC=CC(=C1)CC2=CN=C(NC2=O)NCCCOC3=CC4=C(C=C3)N=C(N4)CN(C)C
InChI
InChI=1S/C27H35N7O2/c1-33(2)17-20-8-5-7-19(13-20)14-21-16-29-27(32-26(21)35)28-11-6-12-36-22-9-10-23-24(15-22)31-25(30-23)18-34(3)4/h5,7-10,13,15-16H,6,11-12,14,17-18H2,1-4H3,(H,30,31)(H2,28,29,32,35)
InChIKey
ZSGNNQORCUVAJU-UHFFFAOYSA-N
Compound name
2-[3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]oxy]propylamino]-5-[[3-[(dimethylamino)methyl]phenyl]methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.28522 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.29250 219.7
[M+Na]+ 512.27444 224.6
[M-H]- 488.27794 225.6
[M+NH4]+ 507.31904 223.1
[M+K]+ 528.24838 218.0
[M+H-H2O]+ 472.28248 206.5
[M+HCOO]- 534.28342 238.8
[M+CH3COO]- 548.29907 250.3
[M+Na-2H]- 510.25989 221.6
[M]+ 489.28467 224.2
[M]- 489.28577 224.2
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.