PubChemLite - Nsc667728 (C34H34N4O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)OC)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/C34H34N4O10S/c1-18-26(16-35)34(49)38(29(23-10-8-7-9-11-23)28(18)37-36-24-12-14-25(43-6)15-13-24)33-32(47-22(5)42)31(46-21(4)41)30(45-20(3)40)27(48-33)17-44-19(2)39/h7-15,27,30-33H,17H2,1-6H3

InChIKey

GCTXJHUNAOSBJO-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-cyano-3-[(4-methoxyphenyl)diazenyl]-4-methyl-2-phenyl-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]+	691.20688	265.8
[M+Na]+	713.18882	269.9
[M-H]-	689.19232	275.8
[M+NH4]+	708.23342	261.7
[M+K]+	729.16276	269.4
[M+H-H2O]+	673.19686	246.5
[M+HCOO]-	735.19780	274.0
[M+CH3COO]-	749.21345	287.5
[M+Na-2H]-	711.17427	258.2
[M]+	690.19905	270.6
[M]-	690.20015	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.20688

265.8

[M+Na]+

713.18882

269.9

[M-H]-

689.19232

275.8

[M+NH4]+

708.23342

261.7

[M+K]+

729.16276

269.4

[M+H-H2O]+

673.19686

246.5

[M+HCOO]-

735.19780

274.0

[M+CH3COO]-

749.21345

287.5

[M+Na-2H]-

711.17427

258.2

[M]+

690.19905

270.6

[M]-

690.20015

270.6

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

Nsc667728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe