CID 509053

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[(1r,5r)-3-oxa-8-azabicyclo[3.2.1]oct-8-ylmethyl]-, methyl ester, (4r)-

Structural Information

Molecular Formula
C24H22ClF3N4O3
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=C(C=C(C=N3)F)F)CN4[C@@H]5CC[C@@H]4COC5
InChI
InChI=1S/C24H22ClF3N4O3/c1-34-24(33)20-19(9-32-14-3-4-15(32)11-35-10-14)30-23(22-18(28)7-13(27)8-29-22)31-21(20)16-5-2-12(26)6-17(16)25/h2,5-8,14-15,21H,3-4,9-11H2,1H3,(H,30,31)/t14-,15-,21+/m1/s1
InChIKey
KCWDKCQCJNWGGL-PZPWOCDFSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.13324 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14052 221.6
[M+Na]+ 529.12246 229.9
[M-H]- 505.12596 223.7
[M+NH4]+ 524.16706 224.5
[M+K]+ 545.09640 221.7
[M+H-H2O]+ 489.13050 206.7
[M+HCOO]- 551.13144 221.8
[M+CH3COO]- 565.14709 226.3
[M+Na-2H]- 527.10791 215.2
[M]+ 506.13269 219.4
[M]- 506.13379 219.4
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.