PubChemLite - Nsc658882 (C26H27N3O10S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=C(C(=O)N=C2SC)C#N)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H27N3O10S/c1-13(30)35-12-19-21(36-14(2)31)22(37-15(3)32)23(38-16(4)33)25(39-19)29-20(17-9-7-6-8-10-17)18(11-27)24(34)28-26(29)40-5/h6-10,19,21-23,25H,12H2,1-5H3

InChIKey

NOWIVCLIYASHAV-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl 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]+	574.14898	227.5
[M+Na]+	596.13092	233.3
[M-H]-	572.13442	232.8
[M+NH4]+	591.17552	226.6
[M+K]+	612.10486	233.0
[M+H-H2O]+	556.13896	210.6
[M+HCOO]-	618.13990	232.3
[M+CH3COO]-	632.15555	258.8
[M+Na-2H]-	594.11637	220.9
[M]+	573.14115	231.7
[M]-	573.14225	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.14898

227.5

[M+Na]+

596.13092

233.3

[M-H]-

572.13442

232.8

[M+NH4]+

591.17552

226.6

[M+K]+

612.10486

233.0

[M+H-H2O]+

556.13896

210.6

[M+HCOO]-

618.13990

232.3

[M+CH3COO]-

632.15555

258.8

[M+Na-2H]-

594.11637

220.9

[M]+

573.14115

231.7

[M]-

573.14225

231.7

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

Nsc658882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe