CID 25263680

Pmid25666693-compound-15

Structural Information

Molecular Formula
C21H18F3N3O3
SMILES
CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CCOC4=C3C=CC=C4OC(F)(F)F)C=N1
InChI
InChI=1S/C21H18F3N3O3/c1-12-10-15-13(11-25-12)4-2-6-16(15)26-20(28)27-17-8-9-29-19-14(17)5-3-7-18(19)30-21(22,23)24/h2-7,10-11,17H,8-9H2,1H3,(H2,26,27,28)/t17-/m1/s1
InChIKey
JPPAKTWQFHCNDQ-QGZVFWFLSA-N
Compound name
1-(3-methylisoquinolin-5-yl)-3-[(4R)-8-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

417.13004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13732 193.2
[M+Na]+ 440.11926 202.7
[M+NH4]+ 435.16386 197.7
[M+K]+ 456.09320 197.0
[M-H]- 416.12276 194.4
[M+Na-2H]- 438.10471 196.8
[M]+ 417.12949 194.6
[M]- 417.13059 194.6
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