PubChemLite - Chembl366064 (C28H24N2O6S2)

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)OC(C4=CC=CC=C4)C(=O)N

InChI

InChI=1S/C28H24N2O6S2/c29-26(33)25(20-9-5-2-6-10-20)36-22-15-19(16-23-27(34)30(17-24(31)32)28(37)38-23)11-12-21(22)35-14-13-18-7-3-1-4-8-18/h1-12,15-16,25H,13-14,17H2,(H2,29,33)(H,31,32)/b23-16-

InChIKey

HKHUWGLIDRHQCR-KQWNVCNZSA-N

Compound name

2-[(5Z)-5-[[3-(2-amino-2-oxo-1-phenylethoxy)-4-(2-phenylethoxy)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]+	549.11488	228.0
[M+Na]+	571.09682	230.8
[M-H]-	547.10032	236.2
[M+NH4]+	566.14142	231.4
[M+K]+	587.07076	223.7
[M+H-H2O]+	531.10486	219.0
[M+HCOO]-	593.10580	234.7
[M+CH3COO]-	607.12145	245.0
[M+Na-2H]-	569.08227	221.4
[M]+	548.10705	230.2
[M]-	548.10815	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.11488

228.0

[M+Na]+

571.09682

230.8

[M-H]-

547.10032

236.2

[M+NH4]+

566.14142

231.4

[M+K]+

587.07076

223.7

[M+H-H2O]+

531.10486

219.0

[M+HCOO]-

593.10580

234.7

[M+CH3COO]-

607.12145

245.0

[M+Na-2H]-

569.08227

221.4

[M]+

548.10705

230.2

[M]-

548.10815

230.2

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

Chembl366064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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