PubChemLite - Isobutyl 6-[4-(benzyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C27H30N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H30N2O5S/c1-17(2)15-34-26(31)24-18(3)28-27-29(23(30)12-13-35-27)25(24)20-10-11-21(22(14-20)32-4)33-16-19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3

InChIKey

RUYISEOBLQPXRO-UHFFFAOYSA-N

Compound name

2-methylpropyl 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]+	495.19481	219.1
[M+Na]+	517.17675	223.5
[M-H]-	493.18025	225.7
[M+NH4]+	512.22135	224.2
[M+K]+	533.15069	218.8
[M+H-H2O]+	477.18479	207.5
[M+HCOO]-	539.18573	227.2
[M+CH3COO]-	553.20138	241.1
[M+Na-2H]-	515.16220	215.5
[M]+	494.18698	224.1
[M]-	494.18808	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19481

219.1

[M+Na]+

517.17675

223.5

[M-H]-

493.18025

225.7

[M+NH4]+

512.22135

224.2

[M+K]+

533.15069

218.8

[M+H-H2O]+

477.18479

207.5

[M+HCOO]-

539.18573

227.2

[M+CH3COO]-

553.20138

241.1

[M+Na-2H]-

515.16220

215.5

[M]+

494.18698

224.1

[M]-

494.18808

224.1

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

Isobutyl 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

Literature stripe

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