CID 54454

Simvastatin

Structural Information

Molecular Formula
C25H38O5
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)O)C
InChI
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
RYMZZMVNJRMUDD-HGQWONQESA-N
Compound name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-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
9
Annotation Hits

11387
References

108782
Patents

418.2719 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 204.1
[M+Na]+ 441.26112 206.4
[M-H]- 417.26462 209.0
[M+NH4]+ 436.30572 213.6
[M+K]+ 457.23506 204.2
[M+H-H2O]+ 401.26916 196.5
[M+HCOO]- 463.27010 211.9
[M+CH3COO]- 477.28575 229.7
[M+Na-2H]- 439.24657 200.4
[M]+ 418.27135 203.0
[M]- 418.27245 203.0
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.