CID 169502261

Hydroxygemfibrozil-glucuronide

Structural Information

Molecular Formula
C21H30O10
SMILES
CC1=CC(=C(C=C1OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)O
InChI
InChI=1S/C21H30O10/c1-10-9-13(11(2)8-12(10)22)29-7-5-6-21(3,4)20(28)31-19-16(25)14(23)15(24)17(30-19)18(26)27/h8-9,14-17,19,22-25H,5-7H2,1-4H3,(H,26,27)
InChIKey
ZCHBKWXQVFKOAT-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.1839 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.191176 199.5
[M+Na]+ 465.173118 202.7
[M-H]- 441.176624 199.9
[M+NH4]+ 460.217723 204.2
[M+K]+ 481.147058 203.2
[M+H-H2O]+ 425.181160 192.6
[M+HCOO]- 487.182101 207.1
[M+CH3COO]- 501.197751 225.0
[M+Na-2H]- 463.158566 195.5
[M]+ 442.18335142 202.6
[M]- 442.18444858 202.6
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

No patent data available for this compound.