PubChemLite - 403829-57-2 (C22H20N2O7S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)C(=O)O)O)OC

InChI

InChI=1S/C22H20N2O7S2/c1-30-16-6-3-12(9-17(16)31-2)10-18-20(27)24(22(32)33-18)8-7-19(26)23-13-4-5-14(21(28)29)15(25)11-13/h3-6,9-11,25H,7-8H2,1-2H3,(H,23,26)(H,28,29)/b18-10-

InChIKey

WDJZIUOLNKYCCU-ZDLGFXPLSA-N

Compound name

4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic 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]+	489.07848	210.4
[M+Na]+	511.06042	215.5
[M-H]-	487.06392	215.7
[M+NH4]+	506.10502	216.9
[M+K]+	527.03436	209.1
[M+H-H2O]+	471.06846	203.0
[M+HCOO]-	533.06940	217.6
[M+CH3COO]-	547.08505	233.6
[M+Na-2H]-	509.04587	204.5
[M]+	488.07065	215.0
[M]-	488.07175	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.07848

210.4

[M+Na]+

511.06042

215.5

[M-H]-

487.06392

215.7

[M+NH4]+

506.10502

216.9

[M+K]+

527.03436

209.1

[M+H-H2O]+

471.06846

203.0

[M+HCOO]-

533.06940

217.6

[M+CH3COO]-

547.08505

233.6

[M+Na-2H]-

509.04587

204.5

[M]+

488.07065

215.0

[M]-

488.07175

215.0

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

403829-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe