CID 58746970

Desacyl-dehydropravastatin

Structural Information

Molecular Formula
C18H24O5
SMILES
C[C@H]1C=CC2=C([C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)C=CC(=C2)O
InChI
InChI=1S/C18H24O5/c1-11-2-3-12-8-13(19)5-7-17(12)16(11)6-4-14(20)9-15(21)10-18(22)23/h2-3,5,7-8,11,14-16,19-21H,4,6,9-10H2,1H3,(H,22,23)/t11-,14+,15+,16-/m0/s1
InChIKey
STGSFABFWFDJSQ-SRMUXQRQSA-N
Compound name
(3R,5R)-3,5-dihydroxy-7-[(1S,2S)-6-hydroxy-2-methyl-1,2-dihydronaphthalen-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

320.16238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 175.7
[M+Na]+ 343.15160 179.4
[M-H]- 319.15510 174.0
[M+NH4]+ 338.19620 188.1
[M+K]+ 359.12554 175.8
[M+H-H2O]+ 303.15964 169.6
[M+HCOO]- 365.16058 187.6
[M+CH3COO]- 379.17623 202.6
[M+Na-2H]- 341.13705 174.0
[M]+ 320.16183 174.5
[M]- 320.16293 174.5
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

patents stripe