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]+ 441.248306 197.6
[M+Na]+ 463.230248 200.4
[M-H]- 439.233754 197.0
[M+NH4]+ 458.274853 200.6
[M+K]+ 479.204188 197.6
[M+H-H2O]+ 423.238290 192.4
[M+HCOO]- 485.239231 201.1
[M+CH3COO]- 499.254881 230.7
[M+Na-2H]- 461.215696 191.9
[M]+ 440.24048142 202.5
[M]- 440.24157858 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

literature stripe

Patent stripe

No patent data available for this compound.