PubChemLite - Nsc667716 (C27H25ClN2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25ClN2O7S/c1-2-36-27(35)20-19(14-8-10-16(28)11-9-14)17(12-29)26(38)30(21(20)15-6-4-3-5-7-15)25-24(34)23(33)22(32)18(13-31)37-25/h3-11,18,22-25,31-34H,2,13H2,1H3

InChIKey

JQODQEJNUFACEM-UHFFFAOYSA-N

Compound name

ethyl 4-(4-chlorophenyl)-5-cyano-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]+	557.11438	233.1
[M+Na]+	579.09632	242.1
[M-H]-	555.09982	238.5
[M+NH4]+	574.14092	233.5
[M+K]+	595.07026	235.2
[M+H-H2O]+	539.10436	218.3
[M+HCOO]-	601.10530	232.5
[M+CH3COO]-	615.12095	249.0
[M+Na-2H]-	577.08177	226.4
[M]+	556.10655	231.8
[M]-	556.10765	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.11438

233.1

[M+Na]+

579.09632

242.1

[M-H]-

555.09982

238.5

[M+NH4]+

574.14092

233.5

[M+K]+

595.07026

235.2

[M+H-H2O]+

539.10436

218.3

[M+HCOO]-

601.10530

232.5

[M+CH3COO]-

615.12095

249.0

[M+Na-2H]-

577.08177

226.4

[M]+

556.10655

231.8

[M]-

556.10765

231.8

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

Nsc667716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe