PubChemLite - Nsc699187 (C28H28N2O9S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=S)C(=C1C2=CC(=C(C=C2)O)OC)C#N)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C28H28N2O9S/c1-3-38-28(36)21-20(15-9-10-17(32)18(11-15)37-2)16(12-29)27(40)30(22(21)14-7-5-4-6-8-14)26-25(35)24(34)23(33)19(13-31)39-26/h4-11,19,23-26,31-35H,3,13H2,1-2H3

InChIKey

OQGSILSKQFBTDG-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carboxylate

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]+	569.15883	238.4
[M+Na]+	591.14077	245.3
[M-H]-	567.14427	242.3
[M+NH4]+	586.18537	236.4
[M+K]+	607.11471	240.8
[M+H-H2O]+	551.14881	222.3
[M+HCOO]-	613.14975	239.9
[M+CH3COO]-	627.16540	252.9
[M+Na-2H]-	589.12622	231.0
[M]+	568.15100	236.2
[M]-	568.15210	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.15883

238.4

[M+Na]+

591.14077

245.3

[M-H]-

567.14427

242.3

[M+NH4]+

586.18537

236.4

[M+K]+

607.11471

240.8

[M+H-H2O]+

551.14881

222.3

[M+HCOO]-

613.14975

239.9

[M+CH3COO]-

627.16540

252.9

[M+Na-2H]-

589.12622

231.0

[M]+

568.15100

236.2

[M]-

568.15210

236.2

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

Nsc699187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe