PubChemLite - 3-thiazolidineacetic acid, 5-[1-[3-[[[4'-(aminosulfonyl)[1,1'-biphenyl]-4-yl]sulfonyl]amino]phenyl]ethylidene]-4-oxo-2-thioxo-, ethyl ester, (5z)- (C27H25N3O7S4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C(=O)/C(=C(\C)/C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)N)/SC1=S

InChI

InChI=1S/C27H25N3O7S4/c1-3-37-24(31)16-30-26(32)25(39-27(30)38)17(2)20-5-4-6-21(15-20)29-41(35,36)23-13-9-19(10-14-23)18-7-11-22(12-8-18)40(28,33)34/h4-15,29H,3,16H2,1-2H3,(H2,28,33,34)/b25-17-

InChIKey

UHNSBWSUARMMPS-UQQQWYQISA-N

Compound name

ethyl 2-[(5Z)-4-oxo-5-[1-[3-[[4-(4-sulfamoylphenyl)phenyl]sulfonylamino]phenyl]ethylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

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]+	632.06484	247.0
[M+Na]+	654.04678	249.8
[M-H]-	630.05028	252.7
[M+NH4]+	649.09138	247.1
[M+K]+	670.02072	239.4
[M+H-H2O]+	614.05482	239.6
[M+HCOO]-	676.05576	244.0
[M+CH3COO]-	690.07141	256.7
[M+Na-2H]-	652.03223	249.3
[M]+	631.05701	246.0
[M]-	631.05811	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.06484

247.0

[M+Na]+

654.04678

249.8

[M-H]-

630.05028

252.7

[M+NH4]+

649.09138

247.1

[M+K]+

670.02072

239.4

[M+H-H2O]+

614.05482

239.6

[M+HCOO]-

676.05576

244.0

[M+CH3COO]-

690.07141

256.7

[M+Na-2H]-

652.03223

249.3

[M]+

631.05701

246.0

[M]-

631.05811

246.0

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

3-thiazolidineacetic acid, 5-[1-[3-[[[4'-(aminosulfonyl)[1,1'-biphenyl]-4-yl]sulfonyl]amino]phenyl]ethylidene]-4-oxo-2-thioxo-, ethyl ester, (5z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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