CID 154699762

Ns00117498

Structural Information

Molecular Formula
C20H19Cl2NO10
SMILES
C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C20H19Cl2NO10/c21-10-5-9(32-20-17(29)15(27)16(28)18(33-20)19(30)31)6-11(22)14(10)23-12-2-1-8(24)3-7(12)4-13(25)26/h1-3,5-6,15-18,20,23-24,27-29H,4H2,(H,25,26)(H,30,31)/t15-,16-,17+,18-,20?/m0/s1
InChIKey
LCMVCHAFCNHEIV-BCHVZBRRSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)-4-hydroxyanilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0386 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.04588 207.4
[M+Na]+ 526.02782 217.0
[M+NH4]+ 521.07242 209.1
[M+K]+ 542.00176 215.7
[M-H]- 502.03132 208.7
[M+Na-2H]- 524.01327 207.6
[M]+ 503.03805 209.1
[M]- 503.03915 209.1
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.