CID 3074610

160031-35-6

Structural Information

Molecular Formula
C31H34ClN5O4
SMILES
CCOC(=O)C1=C2C(=NC(=C1)C)N(C(=O)N(C2=O)C3=CC=CC=C3)CCCCN4CCN(CC4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C31H34ClN5O4/c1-3-41-30(39)26-20-22(2)33-28-27(26)29(38)37(24-11-5-4-6-12-24)31(40)36(28)15-8-7-14-34-16-18-35(19-17-34)25-13-9-10-23(32)21-25/h4-6,9-13,20-21H,3,7-8,14-19H2,1-2H3
InChIKey
TXFIHTPYQRLSJX-UHFFFAOYSA-N
Compound name
ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.2299 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.23718 244.0
[M+Na]+ 598.21912 250.4
[M-H]- 574.22262 249.5
[M+NH4]+ 593.26372 241.5
[M+K]+ 614.19306 241.2
[M+H-H2O]+ 558.22716 227.2
[M+HCOO]- 620.22810 247.9
[M+CH3COO]- 634.24375 247.3
[M+Na-2H]- 596.20457 240.5
[M]+ 575.22935 247.4
[M]- 575.23045 247.4
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.