PubChemLite - Chembl365506 (C28H22F3NO5S2)

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)C(F)(F)F

InChI

InChI=1S/C28H22F3NO5S2/c29-28(30,31)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(38)39-24/h1-11,14-15H,12-13,16-17H2,(H,33,34)/b24-15-

InChIKey

MKASBRLRGYTANA-IWIPYMOSSA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)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]+	574.09648	232.3
[M+Na]+	596.07842	238.3
[M-H]-	572.08192	237.5
[M+NH4]+	591.12302	236.1
[M+K]+	612.05236	229.4
[M+H-H2O]+	556.08646	220.9
[M+HCOO]-	618.08740	235.9
[M+CH3COO]-	632.10305	245.4
[M+Na-2H]-	594.06387	225.6
[M]+	573.08865	233.6
[M]-	573.08975	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.09648

232.3

[M+Na]+

596.07842

238.3

[M-H]-

572.08192

237.5

[M+NH4]+

591.12302

236.1

[M+K]+

612.05236

229.4

[M+H-H2O]+

556.08646

220.9

[M+HCOO]-

618.08740

235.9

[M+CH3COO]-

632.10305

245.4

[M+Na-2H]-

594.06387

225.6

[M]+

573.08865

233.6

[M]-

573.08975

233.6

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

Chembl365506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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