CID 118753094

Chembl3526639

Structural Information

Molecular Formula
C19H17Cl3N2O7
SMILES
C1=CC(=CC=C1N(C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)NC3=CC(=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C19H17Cl3N2O7/c20-8-1-4-10(5-2-8)24(19(30)23-9-3-6-11(21)12(22)7-9)17-15(27)13(25)14(26)16(31-17)18(28)29/h1-7,13-17,25-27H,(H,23,30)(H,28,29)/t13-,14-,15+,16-,17?/m0/s1
InChIKey
LYTMAQKRWKXIFV-CLYSKQOPSA-N
Compound name
(2S,3S,4S,5R)-6-[4-chloro-N-[(3,4-dichlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.01013 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.01741 200.4
[M+Na]+ 512.99935 206.3
[M-H]- 489.00285 206.0
[M+NH4]+ 508.04395 205.9
[M+K]+ 528.97329 203.6
[M+H-H2O]+ 473.00739 195.4
[M+HCOO]- 535.00833 201.5
[M+CH3COO]- 549.02398 234.3
[M+Na-2H]- 510.98480 196.9
[M]+ 490.00958 203.3
[M]- 490.01068 203.3
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.