PubChemLite - Nsc667719 (C28H28N2O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28N2O8S/c1-3-37-28(35)21-20(15-9-11-17(36-2)12-10-15)18(13-29)27(39)30(22(21)16-7-5-4-6-8-16)26-25(34)24(33)23(32)19(14-31)38-26/h4-12,19,23-26,31-34H,3,14H2,1-2H3

InChIKey

XRJYQXMYBFBTJQ-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-4-(4-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]+	553.16388	235.5
[M+Na]+	575.14582	242.8
[M-H]-	551.14932	240.4
[M+NH4]+	570.19042	234.7
[M+K]+	591.11976	237.5
[M+H-H2O]+	535.15386	219.1
[M+HCOO]-	597.15480	238.4
[M+CH3COO]-	611.17045	250.9
[M+Na-2H]-	573.13127	228.6
[M]+	552.15605	233.2
[M]-	552.15715	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.16388

235.5

[M+Na]+

575.14582

242.8

[M-H]-

551.14932

240.4

[M+NH4]+

570.19042

234.7

[M+K]+

591.11976

237.5

[M+H-H2O]+

535.15386

219.1

[M+HCOO]-

597.15480

238.4

[M+CH3COO]-

611.17045

250.9

[M+Na-2H]-

573.13127

228.6

[M]+

552.15605

233.2

[M]-

552.15715

233.2

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

Nsc667719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe