CID 5273079

2-(4-chlorophenyl)-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
C22H20ClN3O5
SMILES
CC1=CC2=C(C=C1)N(C=C3C2=NN(C3=O)C4=CC=C(C=C4)Cl)C5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C22H20ClN3O5/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
NXBFTFGWRHHWQT-JJDPIIQBSA-N
Compound name
2-(4-chlorophenyl)-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

441.10916 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11644 203.7
[M+Na]+ 464.09838 215.9
[M-H]- 440.10188 210.7
[M+NH4]+ 459.14298 212.8
[M+K]+ 480.07232 209.4
[M+H-H2O]+ 424.10642 195.8
[M+HCOO]- 486.10736 212.8
[M+CH3COO]- 500.12301 213.0
[M+Na-2H]- 462.08383 201.0
[M]+ 441.10861 209.8
[M]- 441.10971 209.8
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

No patent data available for this compound.