PubChemLite - Chembl368526 (C22H16N4O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)CN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CC(=O)NC4=CC=C(C=C4)O)/SC2=S)O

InChI

InChI=1S/C22H16N4O6S4/c27-13-5-1-11(2-6-13)23-15(29)9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-16(30)24-12-3-7-14(28)8-4-12/h1-8,27-28H,9-10H2,(H,23,29)(H,24,30)/b18-17+

InChIKey

KMNJQXDTVGMXGK-ISLYRVAYSA-N

Compound name

2-[(5E)-5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide

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]+	561.00252	223.9
[M+Na]+	582.98446	228.7
[M-H]-	558.98796	228.3
[M+NH4]+	578.02906	227.5
[M+K]+	598.95840	217.4
[M+H-H2O]+	542.99250	219.9
[M+HCOO]-	604.99344	220.1
[M+CH3COO]-	619.00909	243.3
[M+Na-2H]-	580.96991	220.3
[M]+	559.99469	220.7
[M]-	559.99579	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.00252

223.9

[M+Na]+

582.98446

228.7

[M-H]-

558.98796

228.3

[M+NH4]+

578.02906

227.5

[M+K]+

598.95840

217.4

[M+H-H2O]+

542.99250

219.9

[M+HCOO]-

604.99344

220.1

[M+CH3COO]-

619.00909

243.3

[M+Na-2H]-

580.96991

220.3

[M]+

559.99469

220.7

[M]-

559.99579

220.7

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

Chembl368526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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