PubChemLite - 68758-87-2 (C31H30N4O5S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=C2C(=O)N(C(=C3C(=O)N(C(=S)N3CC(=O)O)C4=CC=CC=C4)S2)CC)C=CC5=C1C=CC(=C5)OCC

InChI

InChI=1S/C31H30N4O5S2/c1-4-32-21(13-12-20-18-23(40-6-3)15-16-24(20)32)14-17-25-28(38)33(5-2)30(42-25)27-29(39)35(22-10-8-7-9-11-22)31(41)34(27)19-26(36)37/h7-18H,4-6,19H2,1-3H3,(H,36,37)

InChIKey

WGWPYVUPZBSOPX-UHFFFAOYSA-N

Compound name

2-[5-[5-[2-(6-ethoxy-1-ethylquinolin-2-ylidene)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

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]+	603.17308	245.8
[M+Na]+	625.15502	254.3
[M-H]-	601.15852	253.7
[M+NH4]+	620.19962	248.4
[M+K]+	641.12896	244.3
[M+H-H2O]+	585.16306	238.5
[M+HCOO]-	647.16400	249.1
[M+CH3COO]-	661.17965	250.5
[M+Na-2H]-	623.14047	234.7
[M]+	602.16525	251.0
[M]-	602.16635	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.17308

245.8

[M+Na]+

625.15502

254.3

[M-H]-

601.15852

253.7

[M+NH4]+

620.19962

248.4

[M+K]+

641.12896

244.3

[M+H-H2O]+

585.16306

238.5

[M+HCOO]-

647.16400

249.1

[M+CH3COO]-

661.17965

250.5

[M+Na-2H]-

623.14047

234.7

[M]+

602.16525

251.0

[M]-

602.16635

251.0

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

68758-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe