PubChemLite - (5e)-1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2-furyl)phenyl]methylene]-2-thioxo-imidazolidin-4-one (C34H34N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2/C(=C/C3=CC=CC=C3C4=CC=CO4)/C(=O)N(C2=S)CCC5=CC(=C(C=C5)OC)OC)OC

InChI

InChI=1S/C34H34N2O6S/c1-38-29-13-11-23(20-31(29)40-3)15-17-35-27(22-25-8-5-6-9-26(25)28-10-7-19-42-28)33(37)36(34(35)43)18-16-24-12-14-30(39-2)32(21-24)41-4/h5-14,19-22H,15-18H2,1-4H3/b27-22+

InChIKey

SYZFEZOPKKGTOP-HPNDGRJYSA-N

Compound name

(5E)-1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(furan-2-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

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]+	599.22103	248.6
[M+Na]+	621.20297	255.6
[M-H]-	597.20647	263.4
[M+NH4]+	616.24757	251.4
[M+K]+	637.17691	250.3
[M+H-H2O]+	581.21101	238.2
[M+HCOO]-	643.21195	262.1
[M+CH3COO]-	657.22760	258.2
[M+Na-2H]-	619.18842	238.4
[M]+	598.21320	258.7
[M]-	598.21430	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.22103

248.6

[M+Na]+

621.20297

255.6

[M-H]-

597.20647

263.4

[M+NH4]+

616.24757

251.4

[M+K]+

637.17691

250.3

[M+H-H2O]+

581.21101

238.2

[M+HCOO]-

643.21195

262.1

[M+CH3COO]-

657.22760

258.2

[M+Na-2H]-

619.18842

238.4

[M]+

598.21320

258.7

[M]-

598.21430

258.7

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

(5e)-1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2-furyl)phenyl]methylene]-2-thioxo-imidazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe