PubChemLite - Nsc678067 (C20H20N4O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C(=S)N(C(=C2C#N)N)C3C(C(C(C(O3)CO)O)O)O)C#N

InChI

InChI=1S/C20H20N4O6S/c1-29-10-4-2-9(3-5-10)14-11(6-21)18(23)24(20(31)12(14)7-22)19-17(28)16(27)15(26)13(8-25)30-19/h2-5,13,15-17,19,25-28H,8,23H2,1H3

InChIKey

POBZZJDAVXKLIA-UHFFFAOYSA-N

Compound name

2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile

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]+	445.11763	207.1
[M+Na]+	467.09957	216.1
[M-H]-	443.10307	209.6
[M+NH4]+	462.14417	209.8
[M+K]+	483.07351	212.1
[M+H-H2O]+	427.10761	191.0
[M+HCOO]-	489.10855	208.7
[M+CH3COO]-	503.12420	243.8
[M+Na-2H]-	465.08502	201.4
[M]+	444.10980	198.7
[M]-	444.11090	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11763

207.1

[M+Na]+

467.09957

216.1

[M-H]-

443.10307

209.6

[M+NH4]+

462.14417

209.8

[M+K]+

483.07351

212.1

[M+H-H2O]+

427.10761

191.0

[M+HCOO]-

489.10855

208.7

[M+CH3COO]-

503.12420

243.8

[M+Na-2H]-

465.08502

201.4

[M]+

444.10980

198.7

[M]-

444.11090

198.7

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

Nsc678067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe