CID 46191563

Pmid25666693-compound-16

Structural Information

Molecular Formula
C23H20F5N3O3
SMILES
CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CC(OC4=C3C=CC=C4OC(F)(F)F)(CF)CF)C=N1
InChI
InChI=1S/C23H20F5N3O3/c1-13-8-16-14(10-29-13)4-2-6-17(16)30-21(32)31-18-9-22(11-24,12-25)34-20-15(18)5-3-7-19(20)33-23(26,27)28/h2-8,10,18H,9,11-12H2,1H3,(H2,30,31,32)/t18-/m1/s1
InChIKey
NCTHKPLEGMZRNY-GOSISDBHSA-N
Compound name
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

481.1425 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.14978 200.5
[M+Na]+ 504.13172 206.9
[M+NH4]+ 499.17632 203.6
[M+K]+ 520.10566 200.5
[M-H]- 480.13522 198.3
[M+Na-2H]- 502.11717 202.6
[M]+ 481.14195 200.4
[M]- 481.14305 200.4
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