CID 154699618

Ns00117374

Structural Information

Molecular Formula
C20H19NO11
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(23)10-6-11(21(29)30)17(12(22)7-10)31-20-16(26)14(24)15(25)18(32-20)19(27)28/h2-7,14-16,18,20,22,24-26H,1H3,(H,27,28)/t14-,15-,16+,18-,20?/m0/s1
InChIKey
GPCPARWMTQPHCE-VKODVYPMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(4-methylbenzoyl)-6-nitrophenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.09583 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10311 197.4
[M+Na]+ 472.08505 206.9
[M+NH4]+ 467.12965 198.7
[M+K]+ 488.05899 209.5
[M-H]- 448.08855 199.8
[M+Na-2H]- 470.07050 197.8
[M]+ 449.09528 198.7
[M]- 449.09638 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.