PubChemLite - 0ysl9c6aht (C25H23NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23NO5S/c1-17-21(26-24(30-17)23-8-5-15-32-23)13-14-29-19-11-9-18(10-12-19)16-22(25(27)28)31-20-6-3-2-4-7-20/h2-12,15,22H,13-14,16H2,1H3,(H,27,28)/t22-/m0/s1

InChIKey

ACJLLRYCNQTXAG-QFIPXVFZSA-N

Compound name

(2S)-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]+	450.13698	207.3
[M+Na]+	472.11892	214.2
[M-H]-	448.12242	219.5
[M+NH4]+	467.16352	216.5
[M+K]+	488.09286	210.8
[M+H-H2O]+	432.12696	199.1
[M+HCOO]-	494.12790	224.5
[M+CH3COO]-	508.14355	216.9
[M+Na-2H]-	470.10437	203.6
[M]+	449.12915	215.9
[M]-	449.13025	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13698

207.3

[M+Na]+

472.11892

214.2

[M-H]-

448.12242

219.5

[M+NH4]+

467.16352

216.5

[M+K]+

488.09286

210.8

[M+H-H2O]+

432.12696

199.1

[M+HCOO]-

494.12790

224.5

[M+CH3COO]-

508.14355

216.9

[M+Na-2H]-

470.10437

203.6

[M]+

449.12915

215.9

[M]-

449.13025

215.9

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

0ysl9c6aht

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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