CID 9956224

N-desmethyl rosuvastatin

Structural Information

Molecular Formula
C21H26FN3O6S
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)NS(=O)(=O)C
InChI
InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1
InChIKey
DJUKMHIJCDJSIJ-GUFYHEMZSA-N
Compound name
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

32
Patents

467.15265 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15993 205.4
[M+Na]+ 490.14187 208.9
[M-H]- 466.14537 203.8
[M+NH4]+ 485.18647 208.5
[M+K]+ 506.11581 203.9
[M+H-H2O]+ 450.14991 196.0
[M+HCOO]- 512.15085 211.3
[M+CH3COO]- 526.16650 230.8
[M+Na-2H]- 488.12732 201.6
[M]+ 467.15210 207.0
[M]- 467.15320 207.0
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.