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 234.2
[M+Na]+ 566.21962 239.5
[M-H]- 542.22312 239.4
[M+NH4]+ 561.26422 232.7
[M+K]+ 582.19356 230.1
[M+H-H2O]+ 526.22766 219.3
[M+HCOO]- 588.22860 239.0
[M+CH3COO]- 602.24425 237.7
[M+Na-2H]- 564.20507 231.8
[M]+ 543.22985 235.9
[M]- 543.23095 235.9
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.