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]+ 441.24831 204.0
[M+Na]+ 463.23025 204.0
[M-H]- 439.23375 199.7
[M+NH4]+ 458.27485 210.6
[M+K]+ 479.20419 202.5
[M+H-H2O]+ 423.23829 198.1
[M+HCOO]- 485.23923 208.4
[M+CH3COO]- 499.25488 226.6
[M+Na-2H]- 461.21570 194.8
[M]+ 440.24048 203.3
[M]- 440.24158 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.