CID 54571499

Schembl4385199

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2Cl)I)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1

InChI

InChI=1S/C15H13ClINO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23)/t9-,10-,11+,13-,15?/m0/s1

InChIKey

ZXPACOCAPRBPFP-YLWMSMGXSA-N

Compound name

(2S,3S,4S,5R)-6-(5-chloro-7-iodoquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 16
Patents: 480.94254 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

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]+	481.94982	187.5
[M+Na]+	503.93176	188.6
[M-H]-	479.93526	182.8
[M+NH4]+	498.97636	191.9
[M+K]+	519.90570	191.4
[M+H-H2O]+	463.93980	177.2
[M+HCOO]-	525.94074	189.9
[M+CH3COO]-	539.95639	215.6
[M+Na-2H]-	501.91721	176.5
[M]+	480.94199	186.5
[M]-	480.94309	186.5

Literature stripe

Patent stripe