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
8
Annotation Hits

3239
References

63192
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 208.5
[M+Na]+ 504.15749 211.7
[M-H]- 480.16099 208.2
[M+NH4]+ 499.20209 211.6
[M+K]+ 520.13143 208.0
[M+H-H2O]+ 464.16553 198.9
[M+HCOO]- 526.16647 214.6
[M+CH3COO]- 540.18212 236.6
[M+Na-2H]- 502.14294 203.8
[M]+ 481.16772 211.7
[M]- 481.16882 211.7
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.