CID 208901

Tesaglitazar

Structural Information

Molecular Formula
C20H24O7S
SMILES
CCO[C@@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKey
CXGTZJYQWSUFET-IBGZPJMESA-N
Compound name
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

103
References

10858
Patents

408.12427 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13155 193.8
[M+Na]+ 431.11349 198.2
[M-H]- 407.11699 198.4
[M+NH4]+ 426.15809 203.4
[M+K]+ 447.08743 195.5
[M+H-H2O]+ 391.12153 185.3
[M+HCOO]- 453.12247 207.7
[M+CH3COO]- 467.13812 217.7
[M+Na-2H]- 429.09894 193.9
[M]+ 408.12372 202.1
[M]- 408.12482 202.1
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