CID 169502247

5,6-epoxy-3-alpha-isopravastatin

Structural Information

Molecular Formula
C23H36O8
SMILES
CC[C@H](C)C(=O)O[C@H]1CC2C(O2)C3[C@H]1[C@H]([C@H](C(=C3)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H36O8/c1-4-11(2)23(29)31-18-10-19-22(30-19)16-9-17(26)12(3)15(21(16)18)6-5-13(24)7-14(25)8-20(27)28/h9,11-16,18-19,21-22,24-26H,4-8,10H2,1-3H3,(H,27,28)/t11-,12+,13+,14+,15-,16?,18-,19?,21+,22?/m0/s1
InChIKey
YOXYMSHIZSPSMG-SXVHTQIHSA-N
Compound name
(3R,5R)-7-[(3S,3aR,4R,5R)-6-hydroxy-5-methyl-3-[(2S)-2-methylbutanoyl]oxy-1a,2,3,3a,4,5,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.24103 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24831 197.6
[M+Na]+ 463.23025 200.4
[M-H]- 439.23375 197.0
[M+NH4]+ 458.27485 200.6
[M+K]+ 479.20419 197.6
[M+H-H2O]+ 423.23829 192.4
[M+HCOO]- 485.23923 201.1
[M+CH3COO]- 499.25488 230.7
[M+Na-2H]- 461.21570 191.9
[M]+ 440.24048 202.5
[M]- 440.24158 202.5
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.