PubChemLite - Chembl361950 (C25H20N2O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20N2O5S2/c28-23(29)14-27-24(30)22(34-25(27)33)13-19-6-7-20(31-15-17-4-2-1-3-5-17)21(12-19)32-16-18-8-10-26-11-9-18/h1-13H,14-16H2,(H,28,29)/b22-13-

InChIKey

XAEZEZTVYTUTBL-XKZIYDEJSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-phenylmethoxy-3-(pyridin-4-ylmethoxy)phenyl]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]+	493.08864	214.8
[M+Na]+	515.07058	221.4
[M-H]-	491.07408	223.1
[M+NH4]+	510.11518	220.5
[M+K]+	531.04452	213.2
[M+H-H2O]+	475.07862	205.7
[M+HCOO]-	537.07956	222.9
[M+CH3COO]-	551.09521	221.6
[M+Na-2H]-	513.05603	210.0
[M]+	492.08081	218.3
[M]-	492.08191	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.08864

214.8

[M+Na]+

515.07058

221.4

[M-H]-

491.07408

223.1

[M+NH4]+

510.11518

220.5

[M+K]+

531.04452

213.2

[M+H-H2O]+

475.07862

205.7

[M+HCOO]-

537.07956

222.9

[M+CH3COO]-

551.09521

221.6

[M+Na-2H]-

513.05603

210.0

[M]+

492.08081

218.3

[M]-

492.08191

218.3

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

Chembl361950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe