CID 16077362

A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-deoxy-2-[(4-nitrobenzoyl)amino]-

Structural Information

Molecular Formula
C20H28N2O12
SMILES
C1[C@@H]([C@H]([C@H]([C@H](C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O)O)O)CO
InChI
InChI=1S/C20H28N2O12/c23-6-9-5-11(15(26)18(29)14(9)25)33-20-13(17(28)16(27)12(7-24)34-20)21-19(30)8-1-3-10(4-2-8)22(31)32/h1-4,9,11-18,20,23-29H,5-7H2,(H,21,30)/t9-,11?,12-,13-,14-,15+,16-,17-,18-,20+/m1/s1
InChIKey
ZMEOEGQFRSIXGD-ALSLUOGUSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.1642 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17148 204.2
[M+Na]+ 511.15342 202.6
[M-H]- 487.15692 204.5
[M+NH4]+ 506.19802 203.5
[M+K]+ 527.12736 198.6
[M+H-H2O]+ 471.16146 199.7
[M+HCOO]- 533.16240 210.1
[M+CH3COO]- 547.17805 225.4
[M+Na-2H]- 509.13887 243.3
[M]+ 488.16365 230.8
[M]- 488.16475 230.8
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.