CID 5273080

2-(4-bromophenyl)-5-[(3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-methyl-pyrazolo[4,3-c]quinolin-3-one

Structural Information

Molecular Formula
C22H20BrN3O5
SMILES
CC1=CC2=C(C=C1)N(C=C3C2=NN(C3=O)C4=CC=C(C=C4)Br)C5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C22H20BrN3O5/c1-11-2-7-16-14(8-11)18-15(9-25(16)22-20(29)19(28)17(10-27)31-22)21(30)26(24-18)13-5-3-12(23)4-6-13/h2-9,17,19-20,22,27-29H,10H2,1H3/t17-,19-,20-,22?/m1/s1
InChIKey
RHHGXSZBQQDKSE-JJDPIIQBSA-N
Compound name
2-(4-bromophenyl)-5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylpyrazolo[4,3-c]quinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.05862 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.06590 208.2
[M+Na]+ 508.04784 221.1
[M-H]- 484.05134 217.4
[M+NH4]+ 503.09244 218.6
[M+K]+ 524.02178 209.7
[M+H-H2O]+ 468.05588 206.9
[M+HCOO]- 530.05682 220.0
[M+CH3COO]- 544.07247 218.7
[M+Na-2H]- 506.03329 206.8
[M]+ 485.05807 229.9
[M]- 485.05917 229.9
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

No patent data available for this compound.