PubChemLite - Ly-510929 (C26H25NO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CS2)CCOC3=CC=C(C=C3)C[C@@](C)(C(=O)O)OC4=CC=CC=C4

InChI

InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t26-/m0/s1

InChIKey

KWSPYUOBNIMILB-SANMLTNESA-N

Compound name

(2S)-2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic 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]+	464.15264	212.0
[M+Na]+	486.13458	219.1
[M-H]-	462.13808	224.2
[M+NH4]+	481.17918	220.8
[M+K]+	502.10852	215.6
[M+H-H2O]+	446.14262	204.1
[M+HCOO]-	508.14356	228.3
[M+CH3COO]-	522.15921	227.0
[M+Na-2H]-	484.12003	210.1
[M]+	463.14481	221.0
[M]-	463.14591	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15264

212.0

[M+Na]+

486.13458

219.1

[M-H]-

462.13808

224.2

[M+NH4]+

481.17918

220.8

[M+K]+

502.10852

215.6

[M+H-H2O]+

446.14262

204.1

[M+HCOO]-

508.14356

228.3

[M+CH3COO]-

522.15921

227.0

[M+Na-2H]-

484.12003

210.1

[M]+

463.14481

221.0

[M]-

463.14591

221.0

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

Ly-510929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe