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 219.9
[M+Na]+ 517.17675 224.7
[M-H]- 493.18025 226.4
[M+NH4]+ 512.22135 225.1
[M+K]+ 533.15069 219.3
[M+H-H2O]+ 477.18479 208.0
[M+HCOO]- 539.18573 229.0
[M+CH3COO]- 553.20138 240.2
[M+Na-2H]- 515.16220 217.1
[M]+ 494.18698 225.4
[M]- 494.18808 225.4
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.