CID 118753036

Chembl3526428

Structural Information

Molecular Formula
C19H17Cl3N2O8
SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl
InChI
InChI=1S/C19H17Cl3N2O8/c20-7-1-4-11(24-19(30)23-8-2-3-9(21)10(22)6-8)12(5-7)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
XCQBQJHEPXUNPG-PDHYLSHYSA-N
Compound name
(2S,3S,4S,5R)-6-[5-chloro-2-[(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]+ 507.012316 202.6
[M+Na]+ 528.994258 208.8
[M-H]- 504.997764 207.3
[M+NH4]+ 524.038863 207.0
[M+K]+ 544.968198 206.0
[M+H-H2O]+ 489.002300 197.8
[M+HCOO]- 551.003241 203.4
[M+CH3COO]- 565.018891 235.5
[M+Na-2H]- 526.979706 199.5
[M]+ 506.00449142 206.0
[M]- 506.00558858 206.0
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.