CID 446157

Rosuvastatin

Structural Information

Molecular Formula
C22H28FN3O6S
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
InChIKey
BPRHUIZQVSMCRT-VEUZHWNKSA-N
Compound name
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4005
References

62475
Patents

481.16827 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.17555 208.9
[M+Na]+ 504.15749 214.9
[M+NH4]+ 499.20209 209.2
[M+K]+ 520.13143 212.5
[M-H]- 480.16099 205.4
[M+Na-2H]- 502.14294 209.7
[M]+ 481.16772 208.5
[M]- 481.16882 208.5
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

patents stripe