PubChemLite - 2-methoxyethyl 6-[4-(acetyloxy)-3-ethoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C22H26N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCCOC)OC(=O)C

InChI

InChI=1S/C22H26N2O7S/c1-5-29-17-12-15(6-7-16(17)31-14(3)25)20-19(21(27)30-10-9-28-4)13(2)23-22-24(20)18(26)8-11-32-22/h6-7,12,20H,5,8-11H2,1-4H3

InChIKey

BFKIFIZWGVJEAP-UHFFFAOYSA-N

Compound name

2-methoxyethyl 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]+	463.15334	206.2
[M+Na]+	485.13528	211.4
[M-H]-	461.13878	210.1
[M+NH4]+	480.17988	213.1
[M+K]+	501.10922	208.9
[M+H-H2O]+	445.14332	196.5
[M+HCOO]-	507.14426	215.3
[M+CH3COO]-	521.15991	233.7
[M+Na-2H]-	483.12073	203.3
[M]+	462.14551	214.6
[M]-	462.14661	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15334

206.2

[M+Na]+

485.13528

211.4

[M-H]-

461.13878

210.1

[M+NH4]+

480.17988

213.1

[M+K]+

501.10922

208.9

[M+H-H2O]+

445.14332

196.5

[M+HCOO]-

507.14426

215.3

[M+CH3COO]-

521.15991

233.7

[M+Na-2H]-

483.12073

203.3

[M]+

462.14551

214.6

[M]-

462.14661

214.6

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

2-methoxyethyl 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

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