PubChemLite - Nsc656259 (C29H33N3O11S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NC(=C(C(=O)N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=C(C=C3)OC

InChI

InChI=1S/C29H33N3O11S/c1-7-12-44-29-31-23(19-8-10-20(38-6)11-9-19)21(13-30)27(37)32(29)28-26(42-18(5)36)25(41-17(4)35)24(40-16(3)34)22(43-28)14-39-15(2)33/h8-11,22,24-26,28H,7,12,14H2,1-6H3

InChIKey

YHBFZKLIZFTOIO-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-cyano-4-(4-methoxyphenyl)-6-oxo-2-propylsulfanylpyrimidin-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]+	632.19088	238.6
[M+Na]+	654.17282	243.2
[M-H]-	630.17632	243.6
[M+NH4]+	649.21742	235.6
[M+K]+	670.14676	243.7
[M+H-H2O]+	614.18086	221.4
[M+HCOO]-	676.18180	242.6
[M+CH3COO]-	690.19745	269.4
[M+Na-2H]-	652.15827	230.9
[M]+	631.18305	245.2
[M]-	631.18415	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.19088

238.6

[M+Na]+

654.17282

243.2

[M-H]-

630.17632

243.6

[M+NH4]+

649.21742

235.6

[M+K]+

670.14676

243.7

[M+H-H2O]+

614.18086

221.4

[M+HCOO]-

676.18180

242.6

[M+CH3COO]-

690.19745

269.4

[M+Na-2H]-

652.15827

230.9

[M]+

631.18305

245.2

[M]-

631.18415

245.2

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

Nsc656259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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