CID 3073183

Beta-d-glucopyranosiduronic acid, 4-(4-nitrobenzoyl)phenyl

Structural Information

Molecular Formula
C19H17NO10
SMILES
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H17NO10/c21-13(9-1-5-11(6-2-9)20(27)28)10-3-7-12(8-4-10)29-19-16(24)14(22)15(23)17(30-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKey
DCPDXJNRIIGWAX-YUAHOQAQSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-nitrobenzoyl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.08524 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09252 188.9
[M+Na]+ 442.07446 191.0
[M-H]- 418.07796 193.9
[M+NH4]+ 437.11906 192.8
[M+K]+ 458.04840 186.4
[M+H-H2O]+ 402.08250 184.2
[M+HCOO]- 464.08344 201.9
[M+CH3COO]- 478.09909 212.0
[M+Na-2H]- 440.05991 189.8
[M]+ 419.08469 186.0
[M]- 419.08579 186.0
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.