CID 154699489

Ns00117254

Structural Information

Molecular Formula
C20H19Cl2NO9
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C20H19Cl2NO9/c21-9-5-6-11(31-20-17(28)15(26)16(27)18(32-20)19(29)30)13(22)14(9)23-10-4-2-1-3-8(10)7-12(24)25/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1
InChIKey
ARGURFYRBZGESR-BCHVZBRRSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[2-(carboxymethyl)anilino]-2,4-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0437 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05098 204.9
[M+Na]+ 510.03292 215.2
[M+NH4]+ 505.07752 207.5
[M+K]+ 526.00686 212.8
[M-H]- 486.03642 207.1
[M+Na-2H]- 508.01837 206.2
[M]+ 487.04315 207.0
[M]- 487.04425 207.0
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.