CID 169501928

3'(s)-hydroxy-pravastatin-tetranor-glucuronide

Structural Information

Molecular Formula
C25H38O12
SMILES
C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CCC(O)O)OC(=O)[C@@H](C)C(C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C25H38O12/c1-10-4-5-13-8-14(35-25-21(31)19(29)20(30)22(37-25)23(32)33)9-16(36-24(34)11(2)12(3)26)18(13)15(10)6-7-17(27)28/h4-5,8,10-12,14-22,25-31H,6-7,9H2,1-3H3,(H,32,33)/t10-,11-,12?,14+,15-,16-,18-,19?,20?,21?,22?,25?/m0/s1
InChIKey
JEHQZKNMPKJDSX-JUYGPVLDSA-N
Compound name
6-[[(2S,4S,4aR,5S,6S)-5-(3,3-dihydroxypropyl)-4-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2363 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.24358 217.3
[M+Na]+ 553.22552 219.0
[M+NH4]+ 548.27012 216.1
[M+K]+ 569.19946 222.5
[M-H]- 529.22902 213.6
[M+Na-2H]- 551.21097 209.6
[M]+ 530.23575 215.3
[M]- 530.23685 215.3
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.