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

literature stripe

Patent stripe

patents stripe