CID 131769800

(beta-1-o-[n-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-d-glucupyranuronic acid)

Structural Information

Molecular Formula
C20H20ClNO9
SMILES
CC1=C(C=CC(=C1Cl)O)NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1
InChIKey
PZKAQECJZQGQBZ-GHHWKCCRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3-chloro-4-hydroxy-2-methylanilino)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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08995 198.6
[M+Na]+ 476.07189 204.0
[M-H]- 452.07539 203.3
[M+NH4]+ 471.11649 203.3
[M+K]+ 492.04583 202.1
[M+H-H2O]+ 436.07993 191.4
[M+HCOO]- 498.08087 206.1
[M+CH3COO]- 512.09652 226.5
[M+Na-2H]- 474.05734 195.1
[M]+ 453.08212 200.2
[M]- 453.08322 200.2
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.