CID 3456550

Benzyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Structural Information

Molecular Formula
C27H30N2O5S
SMILES
CCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC4=CC=CC=C4)OCC
InChI
InChI=1S/C27H30N2O5S/c1-4-14-33-21-12-11-20(16-22(21)32-5-2)25-24(26(31)34-17-19-9-7-6-8-10-19)18(3)28-27-29(25)23(30)13-15-35-27/h6-12,16,25H,4-5,13-15,17H2,1-3H3
InChIKey
ANAJVTLYRBJEMD-UHFFFAOYSA-N
Compound name
benzyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.18753 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19481 219.0
[M+Na]+ 517.17675 232.8
[M+NH4]+ 512.22135 224.7
[M+K]+ 533.15069 222.7
[M-H]- 493.18025 223.8
[M+Na-2H]- 515.16220 224.9
[M]+ 494.18698 222.8
[M]- 494.18808 222.8
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.