PubChemLite - Nsc667726 (C33H32N4O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=CC=C2)C3=CC=CC=C3)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N

InChI

InChI=1S/C33H32N4O9S/c1-18-25(16-34)33(47)37(28(23-12-8-6-9-13-23)27(18)36-35-24-14-10-7-11-15-24)32-31(45-22(5)41)30(44-21(4)40)29(43-20(3)39)26(46-32)17-42-19(2)38/h6-15,26,29-32H,17H2,1-5H3

InChIKey

WOJQJOZNPUAJTM-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-cyano-4-methyl-2-phenyl-3-phenyldiazenyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate

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]+	661.19628	261.4
[M+Na]+	683.17822	265.9
[M-H]-	659.18172	271.4
[M+NH4]+	678.22282	258.3
[M+K]+	699.15216	264.2
[M+H-H2O]+	643.18626	242.2
[M+HCOO]-	705.18720	269.9
[M+CH3COO]-	719.20285	281.9
[M+Na-2H]-	681.16367	254.1
[M]+	660.18845	264.4
[M]-	660.18955	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.19628

261.4

[M+Na]+

683.17822

265.9

[M-H]-

659.18172

271.4

[M+NH4]+

678.22282

258.3

[M+K]+

699.15216

264.2

[M+H-H2O]+

643.18626

242.2

[M+HCOO]-

705.18720

269.9

[M+CH3COO]-

719.20285

281.9

[M+Na-2H]-

681.16367

254.1

[M]+

660.18845

264.4

[M]-

660.18955

264.4

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

Nsc667726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe