PubChemLite - Chembl369740 (C27H23NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCOC2=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/c29-25(30)17-28-26(31)24(35-27(28)34)16-21-11-12-22(32-14-13-19-7-3-1-4-8-19)23(15-21)33-18-20-9-5-2-6-10-20/h1-12,15-16H,13-14,17-18H2,(H,29,30)/b24-16-

InChIKey

MQCZHTDGFLSFOD-JLPGSUDCSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-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	225.6
[M-H]-	504.09450	229.2
[M+NH4]+	523.13560	226.5
[M+K]+	544.06494	217.3
[M+H-H2O]+	488.09904	211.0
[M+HCOO]-	550.09998	228.6
[M+CH3COO]-	564.11563	234.1
[M+Na-2H]-	526.07645	214.4
[M]+	505.10123	223.8
[M]-	505.10233	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10906

220.0

[M+Na]+

528.09100

225.6

[M-H]-

504.09450

229.2

[M+NH4]+

523.13560

226.5

[M+K]+

544.06494

217.3

[M+H-H2O]+

488.09904

211.0

[M+HCOO]-

550.09998

228.6

[M+CH3COO]-

564.11563

234.1

[M+Na-2H]-

526.07645

214.4

[M]+

505.10123

223.8

[M]-

505.10233

223.8

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

Chembl369740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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