CID 3073202

147296-96-6

Structural Information

Molecular Formula
C25H31N5O3S
SMILES
CCOC(=O)C1=C2C(=NC(=C1)C)N=C(N(C2=O)C)SCCCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C25H31N5O3S/c1-4-33-24(32)20-17-18(2)26-22-21(20)23(31)28(3)25(27-22)34-16-8-11-29-12-14-30(15-13-29)19-9-6-5-7-10-19/h5-7,9-10,17H,4,8,11-16H2,1-3H3
InChIKey
ZNCBDNSHVQQTFB-UHFFFAOYSA-N
Compound name
ethyl 3,7-dimethyl-4-oxo-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.21475 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.22203 217.6
[M+Na]+ 504.20397 232.1
[M+NH4]+ 499.24857 222.3
[M+K]+ 520.17791 222.2
[M-H]- 480.20747 221.0
[M+Na-2H]- 502.18942 223.2
[M]+ 481.21420 221.0
[M]- 481.21530 221.0
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.