CID 42630640

3-alpha-isopravastatin

Structural Information

Molecular Formula
C23H36O7
SMILES
CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C(=C2)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h6,10,13-14,16-18,20,22,24-26H,4-5,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,20-,22-/m0/s1
InChIKey
IOVADOQIJHRIHU-MURVHARLSA-N
Compound name
(3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-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
1
Annotation Hits

0
References

1
Patents

424.2461 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25338 201.2
[M+Na]+ 447.23532 205.5
[M+NH4]+ 442.27992 203.4
[M+K]+ 463.20926 204.3
[M-H]- 423.23882 197.5
[M+Na-2H]- 445.22077 197.0
[M]+ 424.24555 199.9
[M]- 424.24665 199.9
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

patents stripe