Benzyl 6-[4-(acetyloxy)-3-ethoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C26H26N2O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.158426	217.0
[M+Na]+	517.140368	221.8
[M-H]-	493.143874	223.8
[M+NH4]+	512.184973	221.9
[M+K]+	533.114308	217.6
[M+H-H2O]+	477.148410	205.5
[M+HCOO]-	539.149351	225.7
[M+CH3COO]-	553.165001	239.3
[M+Na-2H]-	515.125816	214.2
[M]+	494.15060142	222.3
[M]-	494.15169858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.158426

217.0

[M+Na]+

517.140368

221.8

[M-H]-

493.143874

223.8

[M+NH4]+

512.184973

221.9

[M+K]+

533.114308

217.6

[M+H-H2O]+

477.148410

205.5

[M+HCOO]-

539.149351

225.7

[M+CH3COO]-

553.165001

239.3

[M+Na-2H]-

515.125816

214.2

[M]+

494.15060142

222.3

[M]-

494.15169858

222.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe