PubChemLite - Nsc676598 (C22H22N2O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(C(=C(N2C3C(C(C(C(O3)CO)O)O)O)S)C#N)C4=CC=CS4

InChI

InChI=1S/C22H22N2O5S2/c23-10-14-13(17-7-4-8-31-17)9-15(12-5-2-1-3-6-12)24(22(14)30)21-20(28)19(27)18(26)16(11-25)29-21/h1-9,13,16,18-21,25-28,30H,11H2

InChIKey

SSZDHVOMNOQWBF-UHFFFAOYSA-N

Compound name

6-phenyl-2-sulfanyl-4-thiophen-2-yl-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]+	459.10430	210.7
[M+Na]+	481.08624	220.1
[M-H]-	457.08974	216.3
[M+NH4]+	476.13084	216.4
[M+K]+	497.06018	212.6
[M+H-H2O]+	441.09428	198.2
[M+HCOO]-	503.09522	211.4
[M+CH3COO]-	517.11087	216.1
[M+Na-2H]-	479.07169	204.9
[M]+	458.09647	205.6
[M]-	458.09757	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10430

210.7

[M+Na]+

481.08624

220.1

[M-H]-

457.08974

216.3

[M+NH4]+

476.13084

216.4

[M+K]+

497.06018

212.6

[M+H-H2O]+

441.09428

198.2

[M+HCOO]-

503.09522

211.4

[M+CH3COO]-

517.11087

216.1

[M+Na-2H]-

479.07169

204.9

[M]+

458.09647

205.6

[M]-

458.09757

205.6

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

Nsc676598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe