PubChemLite - Chembl360164 (C28H25NO7S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC(=CC=C4)OC

InChI

InChI=1S/C28H25NO7S2/c1-33-21-7-3-5-19(11-21)16-35-23-10-9-18(14-25-27(32)29(15-26(30)31)28(37)38-25)13-24(23)36-17-20-6-4-8-22(12-20)34-2/h3-14H,15-17H2,1-2H3,(H,30,31)/b25-14-

InChIKey

HJGSNZONMHSCDC-QFEZKATASA-N

Compound name

2-[(5Z)-5-[[3,4-bis[(3-methoxyphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	552.11452	229.2
[M+Na]+	574.09646	234.6
[M-H]-	550.09996	238.6
[M+NH4]+	569.14106	233.8
[M+K]+	590.07040	228.0
[M+H-H2O]+	534.10450	220.0
[M+HCOO]-	596.10544	237.5
[M+CH3COO]-	610.12109	243.7
[M+Na-2H]-	572.08191	222.9
[M]+	551.10669	236.7
[M]-	551.10779	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11452

229.2

[M+Na]+

574.09646

234.6

[M-H]-

550.09996

238.6

[M+NH4]+

569.14106

233.8

[M+K]+

590.07040

228.0

[M+H-H2O]+

534.10450

220.0

[M+HCOO]-

596.10544

237.5

[M+CH3COO]-

610.12109

243.7

[M+Na-2H]-

572.08191

222.9

[M]+

551.10669

236.7

[M]-

551.10779

236.7

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

Chembl360164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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