CID 54687

Pravastatin

Structural Information

Molecular Formula
C23H36O7
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
InChIKey
TUZYXOIXSAXUGO-PZAWKZKUSA-N
Compound name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-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
9
Annotation Hits

5555
References

140227
Patents

424.2461 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25338 202.3
[M+Na]+ 447.23532 202.1
[M-H]- 423.23882 199.1
[M+NH4]+ 442.27992 210.1
[M+K]+ 463.20926 200.3
[M+H-H2O]+ 407.24336 196.0
[M+HCOO]- 469.24430 208.0
[M+CH3COO]- 483.25995 224.8
[M+Na-2H]- 445.22077 193.9
[M]+ 424.24555 201.4
[M]- 424.24665 201.4
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.