PubChemLite - Nsc656253 (C20H25BrN2O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=N1)SC)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Br

InChI

InChI=1S/C20H25BrN2O10S/c1-8-14(21)18(28)23(20(22-8)34-6)19-17(32-12(5)27)16(31-11(4)26)15(30-10(3)25)13(33-19)7-29-9(2)24/h13,15-17,19H,7H2,1-6H3

InChIKey

YQCITFGBXXKSJR-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-bromo-4-methyl-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]+	565.04858	198.8
[M+Na]+	587.03052	206.9
[M-H]-	563.03402	205.7
[M+NH4]+	582.07512	204.1
[M+K]+	603.00446	199.6
[M+H-H2O]+	547.03856	196.2
[M+HCOO]-	609.03950	205.4
[M+CH3COO]-	623.05515	245.3
[M+Na-2H]-	585.01597	195.1
[M]+	564.04075	228.1
[M]-	564.04185	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.04858

198.8

[M+Na]+

587.03052

206.9

[M-H]-

563.03402

205.7

[M+NH4]+

582.07512

204.1

[M+K]+

603.00446

199.6

[M+H-H2O]+

547.03856

196.2

[M+HCOO]-

609.03950

205.4

[M+CH3COO]-

623.05515

245.3

[M+Na-2H]-

585.01597

195.1

[M]+

564.04075

228.1

[M]-

564.04185

228.1

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

Nsc656253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe