PubChemLite - 4-[3-[(5z)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]propanoylamino]benzoic acid (C23H22N2O7S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C23H22N2O7S2/c1-30-16-10-13(11-17(31-2)20(16)32-3)12-18-21(27)25(23(33)34-18)9-8-19(26)24-15-6-4-14(5-7-15)22(28)29/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,28,29)/b18-12-

InChIKey

QFFNDHIYOFNZKI-PDGQHHTCSA-N

Compound name

4-[3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoylamino]benzoic 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]+	503.09413	214.9
[M+Na]+	525.07607	220.0
[M-H]-	501.07957	221.4
[M+NH4]+	520.12067	221.5
[M+K]+	541.05001	214.2
[M+H-H2O]+	485.08411	207.0
[M+HCOO]-	547.08505	223.3
[M+CH3COO]-	561.10070	238.3
[M+Na-2H]-	523.06152	208.8
[M]+	502.08630	221.5
[M]-	502.08740	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09413

214.9

[M+Na]+

525.07607

220.0

[M-H]-

501.07957

221.4

[M+NH4]+

520.12067

221.5

[M+K]+

541.05001

214.2

[M+H-H2O]+

485.08411

207.0

[M+HCOO]-

547.08505

223.3

[M+CH3COO]-

561.10070

238.3

[M+Na-2H]-

523.06152

208.8

[M]+

502.08630

221.5

[M]-

502.08740

221.5

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

4-[3-[(5z)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-3-yl]propanoylamino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe