CID 139033201

3''-hydroxypravastatin

Structural Information

Molecular Formula
C23H36O8
SMILES
C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)OC(=O)[C@@H](C)C(C)O)O
InChI
InChI=1S/C23H36O8/c1-12-4-5-15-8-17(26)10-20(31-23(30)13(2)14(3)24)22(15)19(12)7-6-16(25)9-18(27)11-21(28)29/h4-5,8,12-14,16-20,22,24-27H,6-7,9-11H2,1-3H3,(H,28,29)/t12-,13-,14?,16+,17+,18+,19-,20-,22-/m0/s1
InChIKey
ASZMMNUWSMFMJO-IRYSGDAYSA-N
Compound name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-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

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.248306 203.7
[M+Na]+ 463.230248 202.7
[M-H]- 439.233754 199.1
[M+NH4]+ 458.274853 210.0
[M+K]+ 479.204188 201.7
[M+H-H2O]+ 423.238290 197.8
[M+HCOO]- 485.239231 207.2
[M+CH3COO]- 499.254881 226.2
[M+Na-2H]- 461.215696 194.1
[M]+ 440.24048142 202.0
[M]- 440.24157858 202.0
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.