PubChemLite - Chembl182004 (C27H23NO7S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H23NO7S3/c1-38(32,33)21-10-7-19(8-11-21)17-35-23-13-20(9-12-22(23)34-16-18-5-3-2-4-6-18)14-24-26(31)28(15-25(29)30)27(36)37-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-

InChIKey

HNTNFSGQGSEFGM-OYKKKHCWSA-N

Compound name

2-[(5Z)-5-[[3-[(4-methylsulfonylphenyl)methoxy]-4-phenylmethoxyphenyl]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]+	570.07094	233.0
[M+Na]+	592.05288	238.3
[M-H]-	568.05638	240.9
[M+NH4]+	587.09748	236.6
[M+K]+	608.02682	229.7
[M+H-H2O]+	552.06092	225.3
[M+HCOO]-	614.06186	235.4
[M+CH3COO]-	628.07751	242.6
[M+Na-2H]-	590.03833	230.0
[M]+	569.06311	237.3
[M]-	569.06421	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.07094

233.0

[M+Na]+

592.05288

238.3

[M-H]-

568.05638

240.9

[M+NH4]+

587.09748

236.6

[M+K]+

608.02682

229.7

[M+H-H2O]+

552.06092

225.3

[M+HCOO]-

614.06186

235.4

[M+CH3COO]-

628.07751

242.6

[M+Na-2H]-

590.03833

230.0

[M]+

569.06311

237.3

[M]-

569.06421

237.3

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

Chembl182004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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