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 202.6
[M+Na]+ 528.99426 208.8
[M-H]- 504.99776 207.3
[M+NH4]+ 524.03886 207.0
[M+K]+ 544.96820 206.0
[M+H-H2O]+ 489.00230 197.8
[M+HCOO]- 551.00324 203.4
[M+CH3COO]- 565.01889 235.5
[M+Na-2H]- 526.97971 199.5
[M]+ 506.00449 206.0
[M]- 506.00559 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.