PubChemLite - Nsc633357 (C25H24Cl2FN3O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C3=C(C=C4C=C(C(=CC4=N3)Cl)Cl)C(=N2)C(C(CO)O)OC5C(C(C(C(O5)CO)O)O)O)F

InChI

InChI=1S/C25H24Cl2FN3O8/c26-14-6-10-5-13-19(23(17(34)8-32)39-25-22(37)21(36)20(35)18(9-33)38-25)30-31(12-3-1-11(28)2-4-12)24(13)29-16(10)7-15(14)27/h1-7,17-18,20-23,25,32-37H,8-9H2

InChIKey

GTDBAMZGURNIPG-UHFFFAOYSA-N

Compound name

2-[1-[6,7-dichloro-1-(4-fluorophenyl)pyrazolo[3,4-b]quinolin-3-yl]-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	584.09975	221.9
[M+Na]+	606.08169	229.4
[M-H]-	582.08519	222.7
[M+NH4]+	601.12629	221.7
[M+K]+	622.05563	225.3
[M+H-H2O]+	566.08973	213.4
[M+HCOO]-	628.09067	216.3
[M+CH3COO]-	642.10632	226.0
[M+Na-2H]-	604.06714	217.3
[M]+	583.09192	227.1
[M]-	583.09302	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.09975

221.9

[M+Na]+

606.08169

229.4

[M-H]-

582.08519

222.7

[M+NH4]+

601.12629

221.7

[M+K]+

622.05563

225.3

[M+H-H2O]+

566.08973

213.4

[M+HCOO]-

628.09067

216.3

[M+CH3COO]-

642.10632

226.0

[M+Na-2H]-

604.06714

217.3

[M]+

583.09192

227.1

[M]-

583.09302

227.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc633357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe