PubChemLite - Nsc659341 (C23H24ClN3O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C(NC(=C(C2=O)C#N)C3=CC=C(C=C3)Cl)SC

InChI

InChI=1S/C23H24ClN3O8S/c1-11(28)33-17-10-32-22(20(35-13(3)30)19(17)34-12(2)29)27-21(31)16(9-25)18(26-23(27)36-4)14-5-7-15(24)8-6-14/h5-8,17,19-20,22-23,26H,10H2,1-4H3

InChIKey

HGLHWUDPXMDIKS-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanyl-4-oxo-1,2-dihydropyrimidin-3-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]+	538.10458	216.3
[M+Na]+	560.08652	223.1
[M-H]-	536.09002	220.8
[M+NH4]+	555.13112	217.7
[M+K]+	576.06046	220.1
[M+H-H2O]+	520.09456	201.8
[M+HCOO]-	582.09550	215.1
[M+CH3COO]-	596.11115	249.2
[M+Na-2H]-	558.07197	209.5
[M]+	537.09675	216.9
[M]-	537.09785	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.10458

216.3

[M+Na]+

560.08652

223.1

[M-H]-

536.09002

220.8

[M+NH4]+

555.13112

217.7

[M+K]+

576.06046

220.1

[M+H-H2O]+

520.09456

201.8

[M+HCOO]-

582.09550

215.1

[M+CH3COO]-

596.11115

249.2

[M+Na-2H]-

558.07197

209.5

[M]+

537.09675

216.9

[M]-

537.09785

216.9

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

Nsc659341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe