CID 57345449

Ccr2 antagonist 3

Structural Information

Molecular Formula
C17H25FN2O2
SMILES
CC1=C(C=CC(=C1)C(=O)N(C)[C@H](CN2CC(C2)O)C(C)C)F
InChI
InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3/t16-/m1/s1
InChIKey
GAHPWXLXWUVMIV-MRXNPFEDSA-N
Compound name
4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

308.19 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19728 181.9
[M+Na]+ 331.17922 186.1
[M+NH4]+ 326.22382 183.2
[M+K]+ 347.15316 183.4
[M-H]- 307.18272 179.5
[M+Na-2H]- 329.16467 181.8
[M]+ 308.18945 180.2
[M]- 308.19055 180.2
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