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 197.9
[M+Na]+ 476.07189 202.5
[M-H]- 452.07539 202.2
[M+NH4]+ 471.11649 202.3
[M+K]+ 492.04583 200.4
[M+H-H2O]+ 436.07993 190.4
[M+HCOO]- 498.08087 205.4
[M+CH3COO]- 512.09652 224.9
[M+Na-2H]- 474.05734 195.2
[M]+ 453.08212 199.1
[M]- 453.08322 199.1
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.