PubChemLite - Nsc666330 (C31H34N2O12S)

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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C31H34N2O12S/c1-8-40-31(38)24-15(2)33(30(46)22(13-32)25(24)20-9-11-21(39-7)12-10-20)29-28(44-19(6)37)27(43-18(5)36)26(42-17(4)35)23(45-29)14-41-16(3)34/h9-12,23,26-29H,8,14H2,1-7H3

InChIKey

VLAKUWKCSQBCLQ-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)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]+	659.19048	245.1
[M+Na]+	681.17242	249.5
[M-H]-	657.17592	251.4
[M+NH4]+	676.21702	242.4
[M+K]+	697.14636	251.0
[M+H-H2O]+	641.18046	228.9
[M+HCOO]-	703.18140	249.2
[M+CH3COO]-	717.19705	275.2
[M+Na-2H]-	679.15787	235.8
[M]+	658.18265	252.5
[M]-	658.18375	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.19048

245.1

[M+Na]+

681.17242

249.5

[M-H]-

657.17592

251.4

[M+NH4]+

676.21702

242.4

[M+K]+

697.14636

251.0

[M+H-H2O]+

641.18046

228.9

[M+HCOO]-

703.18140

249.2

[M+CH3COO]-

717.19705

275.2

[M+Na-2H]-

679.15787

235.8

[M]+

658.18265

252.5

[M]-

658.18375

252.5

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

Nsc666330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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