CID 9931182

Pravastatin lactone

Structural Information

Molecular Formula
C23H34O6
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]3C[C@H](CC(=O)O3)O)O
InChI
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
InChIKey
OQARDMYXSOFTLN-PZAWKZKUSA-N
Compound name
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

220
Patents

406.23553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 199.0
[M+Na]+ 429.22475 200.9
[M-H]- 405.22825 202.6
[M+NH4]+ 424.26935 207.9
[M+K]+ 445.19869 199.0
[M+H-H2O]+ 389.23279 191.3
[M+HCOO]- 451.23373 206.6
[M+CH3COO]- 465.24938 224.4
[M+Na-2H]- 427.21020 193.7
[M]+ 406.23498 196.7
[M]- 406.23608 196.7
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