PubChemLite - Nsc633358 (C25H25Cl2N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C=C4C=C(C(=CC4=N3)Cl)Cl)C(=N2)C(C(CO)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C25H25Cl2N3O8/c26-14-7-11-6-13-19(23(17(33)9-31)38-25-22(36)21(35)20(34)18(10-32)37-25)29-30(12-4-2-1-3-5-12)24(13)28-16(11)8-15(14)27/h1-8,17-18,20-23,25,31-36H,9-10H2

InChIKey

DPRUXQRNRABTOH-UHFFFAOYSA-N

Compound name

2-[1-(6,7-dichloro-1-phenylpyrazolo[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]+	566.10915	218.4
[M+Na]+	588.09109	225.0
[M-H]-	564.09459	220.0
[M+NH4]+	583.13569	218.6
[M+K]+	604.06503	221.2
[M+H-H2O]+	548.09913	210.5
[M+HCOO]-	610.10007	213.7
[M+CH3COO]-	624.11572	222.7
[M+Na-2H]-	586.07654	215.0
[M]+	565.10132	223.9
[M]-	565.10242	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.10915

218.4

[M+Na]+

588.09109

225.0

[M-H]-

564.09459

220.0

[M+NH4]+

583.13569

218.6

[M+K]+

604.06503

221.2

[M+H-H2O]+

548.09913

210.5

[M+HCOO]-

610.10007

213.7

[M+CH3COO]-

624.11572

222.7

[M+Na-2H]-

586.07654

215.0

[M]+

565.10132

223.9

[M]-

565.10242

223.9

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

Nsc633358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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