PubChemLite - Nsc653260 (C33H36N4O6)

Structural Information

Molecular Formula

SMILES

C1C(CCC(C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)CC3CCC(CC3)NC(=O)/C(=C/C4=CC(=C(C=C4)O)O)/C#N

InChI

InChI=1S/C33H36N4O6/c34-18-24(14-22-5-11-28(38)30(40)16-22)32(42)36-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)37-33(43)25(19-35)15-23-6-12-29(39)31(41)17-23/h5-6,11-12,14-17,20-21,26-27,38-41H,1-4,7-10,13H2,(H,36,42)(H,37,43)/b24-14+,25-15+

InChIKey

VEPQEAOWDILSHB-KOJZRSEWSA-N

Compound name

(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

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]+	585.27078	241.4
[M+Na]+	607.25272	244.1
[M-H]-	583.25622	242.9
[M+NH4]+	602.29732	239.9
[M+K]+	623.22666	235.6
[M+H-H2O]+	567.26076	224.4
[M+HCOO]-	629.26170	241.6
[M+CH3COO]-	643.27735	262.1
[M+Na-2H]-	605.23817	231.0
[M]+	584.26295	225.1
[M]-	584.26405	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.27078

241.4

[M+Na]+

607.25272

244.1

[M-H]-

583.25622

242.9

[M+NH4]+

602.29732

239.9

[M+K]+

623.22666

235.6

[M+H-H2O]+

567.26076

224.4

[M+HCOO]-

629.26170

241.6

[M+CH3COO]-

643.27735

262.1

[M+Na-2H]-

605.23817

231.0

[M]+

584.26295

225.1

[M]-

584.26405

225.1

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

Nsc653260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe