CID 169502062

7-hydroxy-3-alpha-isopravastatin

Structural Information

Molecular Formula
C23H36O8
SMILES
CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](C(=CC2=CCC1O)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H36O8/c1-4-12(2)23(30)31-22-18(26)8-5-14-9-19(27)13(3)17(21(14)22)7-6-15(24)10-16(25)11-20(28)29/h5,9,12-13,15-18,21-22,24-27H,4,6-8,10-11H2,1-3H3,(H,28,29)/t12-,13+,15+,16+,17-,18?,21-,22-/m0/s1
InChIKey
PLKGGTIQFAHZJS-PZBVETFBSA-N
Compound name
(3R,5R)-7-[(1R,2R,8R,8aR)-3,7-dihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.24103 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.248306 204.0
[M+Na]+ 463.230248 204.0
[M-H]- 439.233754 199.7
[M+NH4]+ 458.274853 210.6
[M+K]+ 479.204188 202.5
[M+H-H2O]+ 423.238290 198.1
[M+HCOO]- 485.239231 208.4
[M+CH3COO]- 499.254881 226.6
[M+Na-2H]- 461.215696 194.8
[M]+ 440.24048142 203.3
[M]- 440.24157858 203.3
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.