CID 63012

Triol-pravastatin

Structural Information

Molecular Formula
C23H38O9
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C(C2[C@H]1[C@H]([C@H](C(=C2)O)C)CC[C@H](C[C@H](CC(=O)O)O)O)O)O
InChI
InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-16,18-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,16?,18-,19-,21+,22?/m0/s1
InChIKey
WELRIRULFRCLGJ-SZKHFFEUSA-N
Compound name
(3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

458.2516 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.258876 206.5
[M+Na]+ 481.240818 205.8
[M-H]- 457.244324 200.7
[M+NH4]+ 476.285423 211.8
[M+K]+ 497.214758 204.9
[M+H-H2O]+ 441.248860 201.1
[M+HCOO]- 503.249801 208.1
[M+CH3COO]- 517.265451 229.2
[M+Na-2H]- 479.226266 195.9
[M]+ 458.25105142 204.6
[M]- 458.25214858 204.6
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.