PubChemLite - Chembl185352 (C28H22F3NO6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCCC4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C28H22F3NO6S2/c29-28(30,31)38-21-9-6-18(7-10-21)12-13-36-22-11-8-20(14-23(22)37-17-19-4-2-1-3-5-19)15-24-26(35)32(16-25(33)34)27(39)40-24/h1-11,14-15H,12-13,16-17H2,(H,33,34)/b24-15-

InChIKey

SDVRGQIVLMPQEH-IWIPYMOSSA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]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]+	590.09133	235.0
[M+Na]+	612.07327	240.5
[M-H]-	588.07677	240.1
[M+NH4]+	607.11787	237.9
[M+K]+	628.04721	232.3
[M+H-H2O]+	572.08131	223.5
[M+HCOO]-	634.08225	238.8
[M+CH3COO]-	648.09790	247.4
[M+Na-2H]-	610.05872	228.9
[M]+	589.08350	237.5
[M]-	589.08460	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.09133

235.0

[M+Na]+

612.07327

240.5

[M-H]-

588.07677

240.1

[M+NH4]+

607.11787

237.9

[M+K]+

628.04721

232.3

[M+H-H2O]+

572.08131

223.5

[M+HCOO]-

634.08225

238.8

[M+CH3COO]-

648.09790

247.4

[M+Na-2H]-

610.05872

228.9

[M]+

589.08350

237.5

[M]-

589.08460

237.5

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

Chembl185352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe