CID 3064242

Methyl alpha-methyl-4-(4-oxo-2-((2-oxoheptyl)thio)-3(4h)-quinazolinyl)benzeneacetate

Structural Information

Molecular Formula
C25H28N2O4S
SMILES
CCCCCC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(C)C(=O)OC
InChI
InChI=1S/C25H28N2O4S/c1-4-5-6-9-20(28)16-32-25-26-22-11-8-7-10-21(22)23(29)27(25)19-14-12-18(13-15-19)17(2)24(30)31-3/h7-8,10-15,17H,4-6,9,16H2,1-3H3
InChIKey
GMYINROQILVCSW-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4-oxo-2-(2-oxoheptylsulfanyl)quinazolin-3-yl]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.17697 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18425 209.3
[M+Na]+ 475.16619 215.1
[M-H]- 451.16969 213.4
[M+NH4]+ 470.21079 216.6
[M+K]+ 491.14013 209.4
[M+H-H2O]+ 435.17423 198.9
[M+HCOO]- 497.17517 220.1
[M+CH3COO]- 511.19082 233.5
[M+Na-2H]- 473.15164 206.9
[M]+ 452.17642 217.1
[M]- 452.17752 217.1
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.