CID 131769799

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

Structural Information

Molecular Formula
C20H20ClNO10
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(=C(C=C3)O)Cl)CO
InChI
InChI=1S/C20H20ClNO10/c21-13-9(7-23)11(5-6-12(13)24)22-10-4-2-1-3-8(10)19(30)32-20-16(27)14(25)15(26)17(31-20)18(28)29/h1-6,14-17,20,22-27H,7H2,(H,28,29)/t14-,15-,16+,17-,20-/m0/s1
InChIKey
NZWGBGFWNQHXDI-GHHWKCCRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[3-chloro-4-hydroxy-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

469.07758 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.08486 200.1
[M+Na]+ 492.06680 204.6
[M-H]- 468.07030 203.4
[M+NH4]+ 487.11140 203.2
[M+K]+ 508.04074 203.0
[M+H-H2O]+ 452.07484 192.8
[M+HCOO]- 514.07578 206.2
[M+CH3COO]- 528.09143 227.5
[M+Na-2H]- 490.05225 196.6
[M]+ 469.07703 201.4
[M]- 469.07813 201.4
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.