CID 68178377

6'-exomethylene lovastatin

Structural Information

Molecular Formula
C24H34O5
SMILES
CC[C@H](C)C(=O)O[C@H]1CC(=C)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
InChI
InChI=1S/C24H34O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,15-16,18-21,23,25H,2,5,8-9,11-13H2,1,3-4H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
CUFUDDFNKHOQEC-HGQWONQESA-N
Compound name
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

402.24063 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 199.0
[M+Na]+ 425.22985 201.4
[M-H]- 401.23335 203.9
[M+NH4]+ 420.27445 208.8
[M+K]+ 441.20379 198.6
[M+H-H2O]+ 385.23789 191.1
[M+HCOO]- 447.23883 207.9
[M+CH3COO]- 461.25448 226.6
[M+Na-2H]- 423.21530 193.4
[M]+ 402.24008 196.6
[M]- 402.24118 196.6
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.