PubChemLite - Nsc667715 (C36H36N2O12S)

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)C4=CC=CC=C4

InChI

InChI=1S/C36H36N2O12S/c1-7-45-36(43)29-28(23-13-15-25(44-6)16-14-23)26(17-37)35(51)38(30(29)24-11-9-8-10-12-24)34-33(49-22(5)42)32(48-21(4)41)31(47-20(3)40)27(50-34)18-46-19(2)39/h8-16,27,31-34H,7,18H2,1-6H3

InChIKey

JFVOFTLGWNTAFL-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-4-(4-methoxyphenyl)-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]+	721.20618	265.2
[M+Na]+	743.18812	268.5
[M-H]-	719.19162	273.1
[M+NH4]+	738.23272	259.3
[M+K]+	759.16206	268.8
[M+H-H2O]+	703.19616	247.1
[M+HCOO]-	765.19710	268.4
[M+CH3COO]-	779.21275	284.2
[M+Na-2H]-	741.17357	255.4
[M]+	720.19835	271.0
[M]-	720.19945	271.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.20618

265.2

[M+Na]+

743.18812

268.5

[M-H]-

719.19162

273.1

[M+NH4]+

738.23272

259.3

[M+K]+

759.16206

268.8

[M+H-H2O]+

703.19616

247.1

[M+HCOO]-

765.19710

268.4

[M+CH3COO]-

779.21275

284.2

[M+Na-2H]-

741.17357

255.4

[M]+

720.19835

271.0

[M]-

720.19945

271.0

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

Nsc667715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe