CID 11812557

Acetyl simvastatin

Structural Information

Molecular Formula
C27H40O6
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]3C[C@H](CC(=O)O3)OC(=O)C)C
InChI
InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
InChIKey
OHVWRJDVJRNCPE-BIKFJBPRSA-N
Compound name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

460.2825 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 212.6
[M+Na]+ 483.27172 214.4
[M-H]- 459.27522 218.5
[M+NH4]+ 478.31632 220.8
[M+K]+ 499.24566 213.3
[M+H-H2O]+ 443.27976 204.7
[M+HCOO]- 505.28070 220.6
[M+CH3COO]- 519.29635 239.6
[M+Na-2H]- 481.25717 207.7
[M]+ 460.28195 214.1
[M]- 460.28305 214.1
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

patents stripe