CID 122536283

Pat-1251

Structural Information

Molecular Formula
C18H17F4N3O3
SMILES
C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O
InChI
InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1
InChIKey
ODGXXYXJORZPHE-ZIAGYGMSSA-N
Compound name
[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

399.1206 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12788 191.2
[M+Na]+ 422.10982 197.3
[M+NH4]+ 417.15442 193.0
[M+K]+ 438.08376 195.2
[M-H]- 398.11332 187.8
[M+Na-2H]- 420.09527 192.9
[M]+ 399.12005 190.5
[M]- 399.12115 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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