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 189.1
[M+Na]+ 402.15884 195.6
[M-H]- 378.16234 197.2
[M+NH4]+ 397.20344 201.6
[M+K]+ 418.13278 189.2
[M+H-H2O]+ 362.16688 178.4
[M+HCOO]- 424.16782 209.0
[M+CH3COO]- 438.18347 198.5
[M+Na-2H]- 400.14429 189.5
[M]+ 379.16907 185.9
[M]- 379.17017 185.9
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