CID 131769798

(beta-1-o-[n-(2-hydroxymethyl-3-chlorophenyl)-anthraniloyl]-d-glucupyranuronic acid)

Structural Information

Molecular Formula
C20H20ClNO9
SMILES
C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C(=CC=C3)Cl)CO
InChI
InChI=1S/C20H20ClNO9/c21-11-5-3-7-13(10(11)8-23)22-12-6-2-1-4-9(12)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h1-7,14-17,20,22-26H,8H2,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1
InChIKey
AJHQYJCHUXKKEZ-GHHWKCCRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[3-chloro-2-(hydroxymethyl)anilino]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.08267 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08995 200.6
[M+Na]+ 476.07189 210.1
[M+NH4]+ 471.11649 203.1
[M+K]+ 492.04583 208.3
[M-H]- 452.07539 202.9
[M+Na-2H]- 474.05734 202.1
[M]+ 453.08212 202.3
[M]- 453.08322 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.