PubChemLite - Methyl 6-[4-(benzyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C24H24N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)CCSC2=N1)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)C(=O)OC

InChI

InChI=1S/C24H24N2O5S/c1-15-21(23(28)30-3)22(26-20(27)11-12-32-24(26)25-15)17-9-10-18(19(13-17)29-2)31-14-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3

InChIKey

QXXSUVLTINNKOY-UHFFFAOYSA-N

Compound name

methyl 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

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]+	453.14788	207.4
[M+Na]+	475.12982	213.7
[M-H]-	451.13332	214.6
[M+NH4]+	470.17442	214.4
[M+K]+	491.10376	208.8
[M+H-H2O]+	435.13786	196.1
[M+HCOO]-	497.13880	217.6
[M+CH3COO]-	511.15445	231.7
[M+Na-2H]-	473.11527	206.0
[M]+	452.14005	212.0
[M]-	452.14115	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.14788

207.4

[M+Na]+

475.12982

213.7

[M-H]-

451.13332

214.6

[M+NH4]+

470.17442

214.4

[M+K]+

491.10376

208.8

[M+H-H2O]+

435.13786

196.1

[M+HCOO]-

497.13880

217.6

[M+CH3COO]-

511.15445

231.7

[M+Na-2H]-

473.11527

206.0

[M]+

452.14005

212.0

[M]-

452.14115

212.0

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

Methyl 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

2D Structure

Profile

Predicted Collision Cross Section

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