CID 169502182

3-keto-5,6-diol pravastatin

Structural Information

Molecular Formula
C23H36O9
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C(C2=CC(=O)[C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)O)O)O)C)O)O
InChI
InChI=1S/C23H36O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-15,18-19,21-22,24-25,27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,18-,19-,21+,22?/m0/s1
InChIKey
VKSSPFIYGDONNR-AKRQAXCHSA-N
Compound name
(3R,5R)-7-[(1R,2R,6S,8S,8aR)-5,6-dihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.23593 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.24321 204.5
[M+Na]+ 479.22515 204.5
[M-H]- 455.22865 200.1
[M+NH4]+ 474.26975 210.5
[M+K]+ 495.19909 203.5
[M+H-H2O]+ 439.23319 198.9
[M+HCOO]- 501.23413 207.7
[M+CH3COO]- 515.24978 230.4
[M+Na-2H]- 477.21060 194.4
[M]+ 456.23538 203.6
[M]- 456.23648 203.6
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.