CID 25126515

Dora-22

Structural Information

Molecular Formula
C23H22F2N4O2
SMILES
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F
InChI
InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3/t15-,16-/m1/s1
InChIKey
ADNQCBKNFSDDHY-HZPDHXFCSA-N
Compound name
[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

35
Patents

424.17108 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17836 204.8
[M+Na]+ 447.16030 218.7
[M+NH4]+ 442.20490 209.1
[M+K]+ 463.13424 210.7
[M-H]- 423.16380 207.7
[M+Na-2H]- 445.14575 212.8
[M]+ 424.17053 207.4
[M]- 424.17163 207.4
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