PubChemLite - Chembl369344 (C29H24F3NO5S2)

Structural Information

Molecular Formula

SMILES

C[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/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/b24-15-/t18-,26-/m1/s1

InChIKey

LHYRKNFTTKMDNQ-KKQBMMATSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-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]+	588.11208	234.1
[M+Na]+	610.09402	238.0
[M-H]-	586.09752	238.9
[M+NH4]+	605.13862	236.9
[M+K]+	626.06796	230.3
[M+H-H2O]+	570.10206	223.0
[M+HCOO]-	632.10300	235.4
[M+CH3COO]-	646.11865	248.5
[M+Na-2H]-	608.07947	226.3
[M]+	587.10425	234.3
[M]-	587.10535	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.11208

234.1

[M+Na]+

610.09402

238.0

[M-H]-

586.09752

238.9

[M+NH4]+

605.13862

236.9

[M+K]+

626.06796

230.3

[M+H-H2O]+

570.10206

223.0

[M+HCOO]-

632.10300

235.4

[M+CH3COO]-

646.11865

248.5

[M+Na-2H]-

608.07947

226.3

[M]+

587.10425

234.3

[M]-

587.10535

234.3

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

Chembl369344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe