CID 5288194

1347797-73-2

Structural Information

Molecular Formula
C22H30FN3O6S
SMILES
CC(C)C1=NC(=NC(=C1CC[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/C22H30FN3O6S/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/h5-8,13,16-17,27-28H,9-12H2,1-4H3,(H,29,30)/t16-,17-/m1/s1
InChIKey
ZVPAUNJUMAQCNK-IAGOWNOFSA-N
Compound name
(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

483.18393 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19121 209.6
[M+Na]+ 506.17315 215.6
[M+NH4]+ 501.21775 210.1
[M+K]+ 522.14709 213.3
[M-H]- 482.17665 206.3
[M+Na-2H]- 504.15860 210.5
[M]+ 483.18338 209.3
[M]- 483.18448 209.3
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