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 195.6
[M+Na]+ 503.93176 199.9
[M+NH4]+ 498.97636 196.1
[M+K]+ 519.90570 199.3
[M-H]- 479.93526 190.9
[M+Na-2H]- 501.91721 184.1
[M]+ 480.94199 193.8
[M]- 480.94309 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe