CID 66549649

Pmid25666693-compound-13

Structural Information

Molecular Formula
C22H22FN3O2
SMILES
CN1C(=O)C=CC2=C(C=CC=C21)NC(=O)N[C@@H]3CC[C@H](C3)C4=CC=CC=C4F
InChI
InChI=1S/C22H22FN3O2/c1-26-20-8-4-7-19(17(20)11-12-21(26)27)25-22(28)24-15-10-9-14(13-15)16-5-2-3-6-18(16)23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H2,24,25,28)/t14-,15-/m1/s1
InChIKey
NGJOCHXSRSVEDI-HUUCEWRRSA-N
Compound name
1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

379.16962 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17690 191.5
[M+Na]+ 402.15884 203.5
[M+NH4]+ 397.20344 198.3
[M+K]+ 418.13278 197.4
[M-H]- 378.16234 196.6
[M+Na-2H]- 400.14429 198.3
[M]+ 379.16907 194.4
[M]- 379.17017 194.4
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

patents stripe