CID 121230904

40951-47-1

Structural Information

Molecular Formula
C15H13Cl2NO7
SMILES
C1=CC2=C(C(=C(C=C2Cl)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1
InChI
InChI=1S/C15H13Cl2NO7/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
ZVVOIJDMHFKDIM-YLWMSMGXSA-N
Compound name
(2S,3S,4S,5R)-6-(5,7-dichloroquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.0069 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.01418 176.6
[M+Na]+ 411.99612 185.7
[M-H]- 387.99962 178.7
[M+NH4]+ 407.04072 185.7
[M+K]+ 427.97006 182.1
[M+H-H2O]+ 372.00416 171.3
[M+HCOO]- 434.00510 179.0
[M+CH3COO]- 448.02075 210.1
[M+Na-2H]- 409.98157 177.3
[M]+ 389.00635 180.1
[M]- 389.00745 180.1
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.