CID 118753256

Chembl3527115

Structural Information

Molecular Formula
C19H17Cl3N2O8
SMILES
C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C19H17Cl3N2O8/c20-9-3-1-7(5-11(9)22)23-19(30)24-8-2-4-10(21)12(6-8)31-18-15(27)13(25)14(26)16(32-18)17(28)29/h1-6,13-16,18,25-27H,(H,28,29)(H2,23,24,30)/t13-,14-,15+,16-,18?/m0/s1
InChIKey
DSANPNAZRNHWME-PDHYLSHYSA-N
Compound name
(2S,3S,4S,5R)-6-[2-chloro-5-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.00504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.01232 207.3
[M+Na]+ 528.99426 217.9
[M+NH4]+ 524.03886 210.5
[M+K]+ 544.96820 214.3
[M-H]- 504.99776 210.3
[M+Na-2H]- 526.97971 209.4
[M]+ 506.00449 210.0
[M]- 506.00559 210.0
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

No patent data available for this compound.