CID 129850592

Pravastatin hexal

Structural Information

Molecular Formula
C29H36O13
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@](C=O)(C(C=O)(C=O)[C@](C=O)(C(C=O)(C=O)C(=O)O)O)O)O
InChI
InChI=1S/C29H36O13/c1-4-17(2)24(37)42-22-10-20(36)9-19-6-5-18(3)21(23(19)22)7-8-28(40,15-34)27(13-32,14-33)29(41,16-35)26(11-30,12-31)25(38)39/h5-6,9,11-18,20-23,36,40-41H,4,7-8,10H2,1-3H3,(H,38,39)/t17-,18-,20+,21-,22-,23-,28-,29-/m0/s1
InChIKey
KDKRQCRCAWJTOH-ULKQCKHCSA-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]-2,2,3,4,4,5-hexaformyl-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2156 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.222876 203.7
[M+Na]+ 615.204818 207.2
[M-H]- 591.208324 213.6
[M+NH4]+ 610.249423 213.4
[M+K]+ 631.178758 205.1
[M+H-H2O]+ 575.212860 197.9
[M+HCOO]- 637.213801 222.1
[M+CH3COO]- 651.229451 251.7
[M+Na-2H]- 613.190266 193.4
[M]+ 592.21505142 208.6
[M]- 592.21614858 208.6
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.