CID 118753093

Chembl3526638

Structural Information

Molecular Formula
C19H17Cl3N2O7
SMILES
C1=CC(=CC=C1NC(=O)N(C2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC(=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C19H17Cl3N2O7/c20-8-1-3-9(4-2-8)23-19(30)24(10-5-6-11(21)12(22)7-10)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
IWDQKYQKASVMAH-CLYSKQOPSA-N
Compound name
(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)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 204.6
[M+Na]+ 512.99935 215.5
[M+NH4]+ 508.04395 208.5
[M+K]+ 528.97329 211.7
[M-H]- 489.00285 208.2
[M+Na-2H]- 510.98480 207.4
[M]+ 490.00958 207.6
[M]- 490.01068 207.6
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.