PubChemLite - Nsc645744 (C24H29N3O12S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N=C(N(C2=O)C)SC)N(C1=O)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O

InChI

InChI=1S/C24H29N3O12S/c1-9-16(32)15-20(25-24(40-7)26(6)22(15)34)27(21(9)33)23-19(38-13(5)31)18(37-12(4)30)17(36-11(3)29)14(39-23)8-35-10(2)28/h14,17-19,23,32H,8H2,1-7H3

InChIKey

HYDFXZKWNJBCRQ-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-hydroxy-3,6-dimethyl-2-methylsulfanyl-4,7-dioxopyrido[2,3-d]pyrimidin-8-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]+	584.15448	224.6
[M+Na]+	606.13642	230.4
[M-H]-	582.13992	227.9
[M+NH4]+	601.18102	223.4
[M+K]+	622.11036	231.8
[M+H-H2O]+	566.14446	215.8
[M+HCOO]-	628.14540	228.5
[M+CH3COO]-	642.16105	258.9
[M+Na-2H]-	604.12187	218.7
[M]+	583.14665	238.6
[M]-	583.14775	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.15448

224.6

[M+Na]+

606.13642

230.4

[M-H]-

582.13992

227.9

[M+NH4]+

601.18102

223.4

[M+K]+

622.11036

231.8

[M+H-H2O]+

566.14446

215.8

[M+HCOO]-

628.14540

228.5

[M+CH3COO]-

642.16105

258.9

[M+Na-2H]-

604.12187

218.7

[M]+

583.14665

238.6

[M]-

583.14775

238.6

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

Nsc645744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe