PubChemLite - Nsc656255 (C26H26ClN3O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26ClN3O10S/c1-12(31)36-11-19-21(37-13(2)32)22(38-14(3)33)23(39-15(4)34)25(40-19)30-24(35)18(10-28)20(29-26(30)41-5)16-6-8-17(27)9-7-16/h6-9,19,21-23,25H,11H2,1-5H3

InChIKey

BOHWTYGHKBIHCI-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-5-cyano-2-methylsulfanyl-6-oxopyrimidin-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]+	608.10998	228.7
[M+Na]+	630.09192	235.9
[M-H]-	606.09542	234.7
[M+NH4]+	625.13652	227.9
[M+K]+	646.06586	234.9
[M+H-H2O]+	590.09996	213.3
[M+HCOO]-	652.10090	229.9
[M+CH3COO]-	666.11655	262.8
[M+Na-2H]-	628.07737	221.8
[M]+	607.10215	235.6
[M]-	607.10325	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.10998

228.7

[M+Na]+

630.09192

235.9

[M-H]-

606.09542

234.7

[M+NH4]+

625.13652

227.9

[M+K]+

646.06586

234.9

[M+H-H2O]+

590.09996

213.3

[M+HCOO]-

652.10090

229.9

[M+CH3COO]-

666.11655

262.8

[M+Na-2H]-

628.07737

221.8

[M]+

607.10215

235.6

[M]-

607.10325

235.6

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

Nsc656255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe