PubChemLite - 328264-57-9 (C29H33N3O5S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C29H33N3O5S/c1-7-31(8-2)21-13-10-19(11-14-21)16-24-27(33)32-26(20-12-15-22(35-5)23(17-20)36-6)25(28(34)37-9-3)18(4)30-29(32)38-24/h10-17,26H,7-9H2,1-6H3/b24-16+

InChIKey

OEDUVMFOBZMJBY-LFVJCYFKSA-N

Compound name

ethyl (2E)-2-[[4-(diethylamino)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-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]+	536.22138	232.9
[M+Na]+	558.20332	240.8
[M-H]-	534.20682	242.9
[M+NH4]+	553.24792	239.6
[M+K]+	574.17726	235.7
[M+H-H2O]+	518.21136	222.2
[M+HCOO]-	580.21230	247.9
[M+CH3COO]-	594.22795	254.0
[M+Na-2H]-	556.18877	227.8
[M]+	535.21355	244.9
[M]-	535.21465	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.22138

232.9

[M+Na]+

558.20332

240.8

[M-H]-

534.20682

242.9

[M+NH4]+

553.24792

239.6

[M+K]+

574.17726

235.7

[M+H-H2O]+

518.21136

222.2

[M+HCOO]-

580.21230

247.9

[M+CH3COO]-

594.22795

254.0

[M+Na-2H]-

556.18877

227.8

[M]+

535.21355

244.9

[M]-

535.21465

244.9

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

328264-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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