CID 5217

Simfibrate

Structural Information

Molecular Formula
C23H26Cl2O6
SMILES
CC(C)(C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKey
JLRNKCZRCMIVKA-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

6395
Patents

468.11066 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.117936 204.7
[M+Na]+ 491.099878 210.8
[M-H]- 467.103384 210.7
[M+NH4]+ 486.144483 214.4
[M+K]+ 507.073818 206.9
[M+H-H2O]+ 451.107920 198.0
[M+HCOO]- 513.108861 213.3
[M+CH3COO]- 527.124511 230.2
[M+Na-2H]- 489.085326 206.2
[M]+ 468.11011142 216.4
[M]- 468.11120858 216.4
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