PubChemLite - Chembl182588 (C30H26F3NO5S2)

Structural Information

Molecular Formula

SMILES

CC[C@H](COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)O[C@H](C3=CC=CC=C3)C(F)(F)F)C4=CC=CC=C4

InChI

InChI=1S/C30H26F3NO5S2/c1-2-20(21-9-5-3-6-10-21)18-38-23-14-13-19(16-25-28(37)34(17-26(35)36)29(40)41-25)15-24(23)39-27(30(31,32)33)22-11-7-4-8-12-22/h3-16,20,27H,2,17-18H2,1H3,(H,35,36)/b25-16-/t20-,27-/m1/s1

InChIKey

UTWRWBHMPBLHOG-MQVCBPIQSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylbutoxy]-3-[(1R)-2,2,2-trifluoro-1-phenylethoxy]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]+	602.12768	238.0
[M+Na]+	624.10962	241.4
[M-H]-	600.11312	242.5
[M+NH4]+	619.15422	240.2
[M+K]+	640.08356	233.5
[M+H-H2O]+	584.11766	226.7
[M+HCOO]-	646.11860	238.9
[M+CH3COO]-	660.13425	251.2
[M+Na-2H]-	622.09507	229.8
[M]+	601.11985	238.5
[M]-	601.12095	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.12768

238.0

[M+Na]+

624.10962

241.4

[M-H]-

600.11312

242.5

[M+NH4]+

619.15422

240.2

[M+K]+

640.08356

233.5

[M+H-H2O]+

584.11766

226.7

[M+HCOO]-

646.11860

238.9

[M+CH3COO]-

660.13425

251.2

[M+Na-2H]-

622.09507

229.8

[M]+

601.11985

238.5

[M]-

601.12095

238.5

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

Chembl182588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe