CID 3761990

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

Structural Information

Molecular Formula
C30H28N2O5S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C30H28N2O5S/c1-20-27(29(34)37-19-22-11-7-4-8-12-22)28(32-26(33)15-16-38-30(32)31-20)23-13-14-24(25(17-23)35-2)36-18-21-9-5-3-6-10-21/h3-14,17,28H,15-16,18-19H2,1-2H3
InChIKey
LNQTZECHUSQTHR-UHFFFAOYSA-N
Compound name
benzyl 6-(3-methoxy-4-phenylmethoxyphenyl)-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

528.1719 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.17918 228.1
[M+Na]+ 551.16112 232.6
[M-H]- 527.16462 237.3
[M+NH4]+ 546.20572 231.0
[M+K]+ 567.13506 226.5
[M+H-H2O]+ 511.16916 214.6
[M+HCOO]- 573.17010 237.2
[M+CH3COO]- 587.18575 233.5
[M+Na-2H]- 549.14657 226.1
[M]+ 528.17135 231.4
[M]- 528.17245 231.4
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.