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]+ 457.243206 204.5
[M+Na]+ 479.225148 204.5
[M-H]- 455.228654 200.1
[M+NH4]+ 474.269753 210.5
[M+K]+ 495.199088 203.5
[M+H-H2O]+ 439.233190 198.9
[M+HCOO]- 501.234131 207.7
[M+CH3COO]- 515.249781 230.4
[M+Na-2H]- 477.210596 194.4
[M]+ 456.23538142 203.6
[M]- 456.23647858 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

literature stripe

Patent stripe

No patent data available for this compound.