PubChemLite - Nsc671143 (C31H26N2O8S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C31H26N2O8S2/c1-5-40-30(36)26-25(41-29(35)18-16-21(37-2)24(39-4)22(17-18)38-3)23-27(34)32(19-12-8-6-9-13-19)31(42)33(28(23)43-26)20-14-10-7-11-15-20/h6-17H,5H2,1-4H3

InChIKey

ILPRSOWIQBUWDK-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-1,3-diphenyl-2-sulfanylidene-5-(3,4,5-trimethoxybenzoyl)oxythieno[2,3-d]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]+	619.12032	245.6
[M+Na]+	641.10226	254.1
[M-H]-	617.10576	257.3
[M+NH4]+	636.14686	247.8
[M+K]+	657.07620	249.2
[M+H-H2O]+	601.11030	235.2
[M+HCOO]-	663.11124	255.5
[M+CH3COO]-	677.12689	258.5
[M+Na-2H]-	639.08771	242.1
[M]+	618.11249	259.8
[M]-	618.11359	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.12032

245.6

[M+Na]+

641.10226

254.1

[M-H]-

617.10576

257.3

[M+NH4]+

636.14686

247.8

[M+K]+

657.07620

249.2

[M+H-H2O]+

601.11030

235.2

[M+HCOO]-

663.11124

255.5

[M+CH3COO]-

677.12689

258.5

[M+Na-2H]-

639.08771

242.1

[M]+

618.11249

259.8

[M]-

618.11359

259.8

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

Nsc671143

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe