CID 3832297

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

Structural Information

Molecular Formula
C26H26N2O6S
SMILES
CCOC1=C(C=CC(=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC4=CC=CC=C4)OC(=O)C
InChI
InChI=1S/C26H26N2O6S/c1-4-32-21-14-19(10-11-20(21)34-17(3)29)24-23(25(31)33-15-18-8-6-5-7-9-18)16(2)27-26-28(24)22(30)12-13-35-26/h5-11,14,24H,4,12-13,15H2,1-3H3
InChIKey
KTBJQDZHLIYQOJ-UHFFFAOYSA-N
Compound name
benzyl 6-(4-acetyloxy-3-ethoxyphenyl)-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

494.15115 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.15843 217.0
[M+Na]+ 517.14037 221.8
[M-H]- 493.14387 223.8
[M+NH4]+ 512.18497 221.9
[M+K]+ 533.11431 217.6
[M+H-H2O]+ 477.14841 205.5
[M+HCOO]- 539.14935 225.7
[M+CH3COO]- 553.16500 239.3
[M+Na-2H]- 515.12582 214.2
[M]+ 494.15060 222.3
[M]- 494.15170 222.3
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.