PubChemLite - Nsc656261 (C25H27N3O9S)

Structural Information

Molecular Formula

SMILES

CCSC1=NC(=C(C(=O)N1C2C(C(C(CO2)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=C(C=C3)OC

InChI

InChI=1S/C25H27N3O9S/c1-6-38-25-27-20(16-7-9-17(33-5)10-8-16)18(11-26)23(32)28(25)24-22(37-15(4)31)21(36-14(3)30)19(12-34-24)35-13(2)29/h7-10,19,21-22,24H,6,12H2,1-5H3

InChIKey

FRIGTTJRMDPZHE-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[5-cyano-2-ethylsulfanyl-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]oxan-3-yl] acetate

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]+	546.15408	222.4
[M+Na]+	568.13602	229.2
[M-H]-	544.13952	227.9
[M+NH4]+	563.18062	222.9
[M+K]+	584.10996	228.1
[M+H-H2O]+	528.14406	205.5
[M+HCOO]-	590.14500	228.1
[M+CH3COO]-	604.16065	254.4
[M+Na-2H]-	566.12147	216.6
[M]+	545.14625	226.3
[M]-	545.14735	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.15408

222.4

[M+Na]+

568.13602

229.2

[M-H]-

544.13952

227.9

[M+NH4]+

563.18062

222.9

[M+K]+

584.10996

228.1

[M+H-H2O]+

528.14406

205.5

[M+HCOO]-

590.14500

228.1

[M+CH3COO]-

604.16065

254.4

[M+Na-2H]-

566.12147

216.6

[M]+

545.14625

226.3

[M]-

545.14735

226.3

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

Nsc656261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe