CID 66549276

Pmid25666693-compound-2

Structural Information

Molecular Formula
C22H21F2N3O
SMILES
CC1=CC2=C(C=CC(=C2NC(=O)N[C@@H]3CC[C@@H](C3)C4=CC=CC=C4F)F)C=N1
InChI
InChI=1S/C22H21F2N3O/c1-13-10-18-15(12-25-13)7-9-20(24)21(18)27-22(28)26-16-8-6-14(11-16)17-4-2-3-5-19(17)23/h2-5,7,9-10,12,14,16H,6,8,11H2,1H3,(H2,26,27,28)/t14-,16+/m0/s1
InChIKey
PJVXUKARZNCIRA-GOEBONIOSA-N
Compound name
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

381.16528 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17256 191.4
[M+Na]+ 404.15450 202.5
[M+NH4]+ 399.19910 197.9
[M+K]+ 420.12844 196.2
[M-H]- 380.15800 195.4
[M+Na-2H]- 402.13995 197.6
[M]+ 381.16473 193.8
[M]- 381.16583 193.8
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