PubChemLite - Nsc667714 (C35H33ClN2O11S)

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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4

InChI

InChI=1S/C35H33ClN2O11S/c1-6-44-35(43)28-27(22-12-14-24(36)15-13-22)25(16-37)34(50)38(29(28)23-10-8-7-9-11-23)33-32(48-21(5)42)31(47-20(4)41)30(46-19(3)40)26(49-33)17-45-18(2)39/h7-15,26,30-33H,6,17H2,1-5H3

InChIKey

PUDDNCIEVAXGDV-UHFFFAOYSA-N

Compound name

ethyl 4-(4-chlorophenyl)-5-cyano-2-phenyl-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]+	725.15663	261.7
[M+Na]+	747.13857	267.0
[M-H]-	723.14207	270.4
[M+NH4]+	742.18317	257.1
[M+K]+	763.11251	265.4
[M+H-H2O]+	707.14661	245.3
[M+HCOO]-	769.14755	261.8
[M+CH3COO]-	783.16320	282.3
[M+Na-2H]-	745.12402	252.1
[M]+	724.14880	268.9
[M]-	724.14990	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.15663

261.7

[M+Na]+

747.13857

267.0

[M-H]-

723.14207

270.4

[M+NH4]+

742.18317

257.1

[M+K]+

763.11251

265.4

[M+H-H2O]+

707.14661

245.3

[M+HCOO]-

769.14755

261.8

[M+CH3COO]-

783.16320

282.3

[M+Na-2H]-

745.12402

252.1

[M]+

724.14880

268.9

[M]-

724.14990

268.9

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

Nsc667714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe