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]+ 443.19118 199.5
[M+Na]+ 465.17312 202.7
[M-H]- 441.17662 199.9
[M+NH4]+ 460.21772 204.2
[M+K]+ 481.14706 203.2
[M+H-H2O]+ 425.18116 192.6
[M+HCOO]- 487.18210 207.1
[M+CH3COO]- 501.19775 225.0
[M+Na-2H]- 463.15857 195.5
[M]+ 442.18335 202.6
[M]- 442.18445 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.