CID 54571499

Schembl4385199

Structural Information

Molecular Formula
C15H13ClINO7
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

compound 2d structure
1
Annotation Hits

0
References

16
Patents

480.94254 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.