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]+ 441.24831 203.7
[M+Na]+ 463.23025 202.7
[M-H]- 439.23375 199.1
[M+NH4]+ 458.27485 210.0
[M+K]+ 479.20419 201.7
[M+H-H2O]+ 423.23829 197.8
[M+HCOO]- 485.23923 207.2
[M+CH3COO]- 499.25488 226.2
[M+Na-2H]- 461.21570 194.1
[M]+ 440.24048 202.0
[M]- 440.24158 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.