PubChemLite - 2-methoxyethyl 6-[4-(benzyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C26H28N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N2O6S/c1-17-23(25(30)33-13-12-31-2)24(28-22(29)11-14-35-26(28)27-17)19-9-10-20(21(15-19)32-3)34-16-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16H2,1-3H3

InChIKey

ILFVRCNOSVMPSZ-UHFFFAOYSA-N

Compound name

2-methoxyethyl 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]+	497.17408	218.2
[M+Na]+	519.15602	223.0
[M-H]-	495.15952	224.8
[M+NH4]+	514.20062	223.1
[M+K]+	535.12996	218.7
[M+H-H2O]+	479.16406	206.3
[M+HCOO]-	541.16500	227.8
[M+CH3COO]-	555.18065	239.5
[M+Na-2H]-	517.14147	216.2
[M]+	496.16625	224.7
[M]-	496.16735	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17408

218.2

[M+Na]+

519.15602

223.0

[M-H]-

495.15952

224.8

[M+NH4]+

514.20062

223.1

[M+K]+

535.12996

218.7

[M+H-H2O]+

479.16406

206.3

[M+HCOO]-

541.16500

227.8

[M+CH3COO]-

555.18065

239.5

[M+Na-2H]-

517.14147

216.2

[M]+

496.16625

224.7

[M]-

496.16735

224.7

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-(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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