CID 3073201

147296-94-4

Structural Information

Molecular Formula
C30H33N5O3S
SMILES
CCOC(=O)C1=C2C(=NC(=C1)C)N=C(N(C2=O)C3=CC=CC=C3)SCCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C30H33N5O3S/c1-3-38-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(32-27)39-20-10-15-33-16-18-34(19-17-33)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3
InChIKey
IFYXGJROLPIBBF-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-4-oxo-3-phenyl-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

543.2304 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23768 231.5
[M+Na]+ 566.21962 247.8
[M+NH4]+ 561.26422 236.4
[M+K]+ 582.19356 236.5
[M-H]- 542.22312 237.6
[M+Na-2H]- 564.20507 239.9
[M]+ 543.22985 236.1
[M]- 543.23095 236.1
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.