CID 9890585

Ly-510929

Structural Information

Molecular Formula
C26H25NO5S
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

compound 2d structure
1
Annotation Hits

4
References

506
Patents

463.14536 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15264 210.3
[M+Na]+ 486.13458 223.5
[M+NH4]+ 481.17918 216.2
[M+K]+ 502.10852 218.7
[M-H]- 462.13808 216.9
[M+Na-2H]- 484.12003 218.8
[M]+ 463.14481 214.6
[M]- 463.14591 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe