CID 10159191

Dtxcid7028144

Structural Information

Molecular Formula

C₂₄H₂₃NO₄S

SMILES

CC(C)(C)C1=CSC(=N1)C2=CC3=C(O2)C=CC(=C3)OCC4=CC=CC=C4CC(=O)O

InChI

InChI=1S/C24H23NO4S/c1-24(2,3)21-14-30-23(25-21)20-11-17-10-18(8-9-19(17)29-20)28-13-16-7-5-4-6-15(16)12-22(26)27/h4-11,14H,12-13H2,1-3H3,(H,26,27)

InChIKey

PSILZZNMGXTOOP-UHFFFAOYSA-N

Compound name

2-[2-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1181
Patents: 421.13477 Da
Monoisotopic Mass: 5.7
XlogP (predicted)

Profile

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]+	422.142046	203.2
[M+Na]+	444.123988	212.5
[M-H]-	420.127494	213.7
[M+NH4]+	439.168593	215.6
[M+K]+	460.097928	208.6
[M+H-H2O]+	404.132030	196.9
[M+HCOO]-	466.132971	218.5
[M+CH3COO]-	480.148621	213.7
[M+Na-2H]-	442.109436	202.1
[M]+	421.13422142	212.2
[M]-	421.13531858	212.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe