CID 66551086

Chembl3644076

Structural Information

Molecular Formula
C22H22FN3O
SMILES
CC1=CC2=C(C=CC(=C2NC(=O)N[C@@H]3CC[C@H](C3)C4=CC=CC=C4)F)C=N1
InChI
InChI=1S/C22H22FN3O/c1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15/h2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27)/t16-,18-/m1/s1
InChIKey
BLFYIBROKHRKEJ-SJLPKXTDSA-N
Compound name
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

363.17468 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.18196 185.8
[M+Na]+ 386.16390 191.4
[M-H]- 362.16740 193.5
[M+NH4]+ 381.20850 198.8
[M+K]+ 402.13784 184.7
[M+H-H2O]+ 346.17194 175.0
[M+HCOO]- 408.17288 205.5
[M+CH3COO]- 422.18853 195.0
[M+Na-2H]- 384.14935 186.8
[M]+ 363.17413 181.4
[M]- 363.17523 181.4
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