CID 64718

Simvastatin acid

Structural Information

Molecular Formula
C25H40O6
SMILES
CCC(C)(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)C
InChI
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
XWLXKKNPFMNSFA-HGQWONQESA-N
Compound name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

87
References

728
Patents

436.2825 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.28978 207.4
[M+Na]+ 459.27172 207.7
[M-H]- 435.27522 205.5
[M+NH4]+ 454.31632 215.9
[M+K]+ 475.24566 205.5
[M+H-H2O]+ 419.27976 201.5
[M+HCOO]- 481.28070 213.3
[M+CH3COO]- 495.29635 229.9
[M+Na-2H]- 457.25717 200.8
[M]+ 436.28195 207.9
[M]- 436.28305 207.9
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.