PubChemLite - Chembl182729 (C27H23NO5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C27H23NO5S2/c1-18-7-9-20(10-8-18)17-32-22-12-11-21(13-23(22)33-16-19-5-3-2-4-6-19)14-24-26(31)28(15-25(29)30)27(34)35-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-

InChIKey

YVQIGHAEGQBJBB-OYKKKHCWSA-N

Compound name

2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-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]+	506.10906	220.0
[M+Na]+	528.09100	226.4
[M-H]-	504.09450	229.6
[M+NH4]+	523.13560	226.8
[M+K]+	544.06494	218.2
[M+H-H2O]+	488.09904	211.3
[M+HCOO]-	550.09998	228.5
[M+CH3COO]-	564.11563	235.4
[M+Na-2H]-	526.07645	213.8
[M]+	505.10123	224.3
[M]-	505.10233	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10906

220.0

[M+Na]+

528.09100

226.4

[M-H]-

504.09450

229.6

[M+NH4]+

523.13560

226.8

[M+K]+

544.06494

218.2

[M+H-H2O]+

488.09904

211.3

[M+HCOO]-

550.09998

228.5

[M+CH3COO]-

564.11563

235.4

[M+Na-2H]-

526.07645

213.8

[M]+

505.10123

224.3

[M]-

505.10233

224.3

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

Chembl182729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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