CID 131769797

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

Structural Information

Molecular Formula
C20H18ClNO9
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)C=O
InChI
InChI=1S/C20H18ClNO9/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/h1-8,14-17,20,22,24-26H,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1
InChIKey
OGHOTYPZJURZLG-GHHWKCCRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3-chloro-2-formylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.06702 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.07430 196.9
[M+Na]+ 474.05624 202.2
[M-H]- 450.05974 202.6
[M+NH4]+ 469.10084 201.9
[M+K]+ 490.03018 200.2
[M+H-H2O]+ 434.06428 189.2
[M+HCOO]- 496.06522 206.1
[M+CH3COO]- 510.08087 226.1
[M+Na-2H]- 472.04169 194.6
[M]+ 451.06647 199.1
[M]- 451.06757 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.