PubChemLite - Nsc678077 (C25H24N4O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C(=C(C(=C(C2=S)C#N)C3=CC=C(C=C3)OC)C#N)N

InChI

InChI=1S/C25H24N4O8S/c1-12(30)35-19-11-34-24(22(37-14(3)32)21(19)36-13(2)31)29-23(28)17(9-26)20(18(10-27)25(29)38)15-5-7-16(33-4)8-6-15/h5-8,19,21-22,24H,11,28H2,1-4H3

InChIKey

ZMIHKEJUFMRJSB-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[2-amino-3,5-dicyano-4-(4-methoxyphenyl)-6-sulfanylidenepyridin-1-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]+	541.13878	221.8
[M+Na]+	563.12072	229.2
[M-H]-	539.12422	226.6
[M+NH4]+	558.16532	222.8
[M+K]+	579.09466	227.1
[M+H-H2O]+	523.12876	204.1
[M+HCOO]-	585.12970	224.5
[M+CH3COO]-	599.14535	259.5
[M+Na-2H]-	561.10617	214.5
[M]+	540.13095	217.5
[M]-	540.13205	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.13878

221.8

[M+Na]+

563.12072

229.2

[M-H]-

539.12422

226.6

[M+NH4]+

558.16532

222.8

[M+K]+

579.09466

227.1

[M+H-H2O]+

523.12876

204.1

[M+HCOO]-

585.12970

224.5

[M+CH3COO]-

599.14535

259.5

[M+Na-2H]-

561.10617

214.5

[M]+

540.13095

217.5

[M]-

540.13205

217.5

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

Nsc678077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe