CID 9800765

Rimacalib

Structural Information

Molecular Formula
C22H23FN4O2
SMILES
C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)/N=C(\N)/N4CCOCC4
InChI
InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
InChIKey
MYTIJGWONQOOLC-HNNXBMFYSA-N
Compound name
N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

33
Patents

394.1805 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.18778 197.6
[M+Na]+ 417.16972 209.3
[M+NH4]+ 412.21432 203.4
[M+K]+ 433.14366 204.8
[M-H]- 393.17322 206.1
[M+Na-2H]- 415.15517 204.8
[M]+ 394.17995 201.4
[M]- 394.18105 201.4
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