PubChemLite - Nsc676609 (C26H25ClN2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25ClN2O6S/c1-13(31)19-20(14-7-9-16(27)10-8-14)17(11-28)26(36)29(21(19)15-5-3-2-4-6-15)25-24(34)23(33)22(32)18(12-30)35-25/h2-10,18,20,22-25,30,32-34,36H,12H2,1H3

InChIKey

GOBIKVVJNRVUBD-UHFFFAOYSA-N

Compound name

5-acetyl-4-(4-chlorophenyl)-6-phenyl-2-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-pyridine-3-carbonitrile

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]+	529.11948	226.3
[M+Na]+	551.10142	235.1
[M-H]-	527.10492	231.6
[M+NH4]+	546.14602	227.9
[M+K]+	567.07536	228.0
[M+H-H2O]+	511.10946	212.0
[M+HCOO]-	573.11040	224.6
[M+CH3COO]-	587.12605	245.7
[M+Na-2H]-	549.08687	219.1
[M]+	528.11165	223.1
[M]-	528.11275	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.11948

226.3

[M+Na]+

551.10142

235.1

[M-H]-

527.10492

231.6

[M+NH4]+

546.14602

227.9

[M+K]+

567.07536

228.0

[M+H-H2O]+

511.10946

212.0

[M+HCOO]-

573.11040

224.6

[M+CH3COO]-

587.12605

245.7

[M+Na-2H]-

549.08687

219.1

[M]+

528.11165

223.1

[M]-

528.11275

223.1

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

Nsc676609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe