CID 9803758

2-(4'-fluoro-4-biphenylylmethyl)-6-[2-(n-aminocarbonyl-n-hydroxyamino)-ethoxy]-1-oxo-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C25H24FN3O4
SMILES
C1CN(C(=O)C2=C1C=C(C=C2)OCCN(C(=O)N)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H24FN3O4/c26-21-7-5-19(6-8-21)18-3-1-17(2-4-18)16-28-12-11-20-15-22(9-10-23(20)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)
InChIKey
QFDRKYCYRMSXMS-UHFFFAOYSA-N
Compound name
1-[2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

449.17508 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.18236 207.1
[M+Na]+ 472.16430 211.3
[M-H]- 448.16780 213.7
[M+NH4]+ 467.20890 213.7
[M+K]+ 488.13824 206.4
[M+H-H2O]+ 432.17234 194.5
[M+HCOO]- 494.17328 223.5
[M+CH3COO]- 508.18893 238.3
[M+Na-2H]- 470.14975 206.9
[M]+ 449.17453 205.1
[M]- 449.17563 205.1
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