CID 3068325

Methanone, (4-(beta-d-glucopyranosyloxy)phenyl)(4-nitrophenyl)-, hydrate

Structural Information

Molecular Formula
C19H19NO9
SMILES
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H19NO9/c21-9-14-16(23)17(24)18(25)19(29-14)28-13-7-3-11(4-8-13)15(22)10-1-5-12(6-2-10)20(26)27/h1-8,14,16-19,21,23-25H,9H2/t14-,16-,17+,18-,19-/m1/s1
InChIKey
XDTVKCFMTFAIDV-IQZDNPOKSA-N
Compound name
(4-nitrophenyl)-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11328 189.7
[M+Na]+ 428.09522 200.6
[M+NH4]+ 423.13982 193.1
[M+K]+ 444.06916 200.8
[M-H]- 404.09872 194.0
[M+Na-2H]- 426.08067 192.5
[M]+ 405.10545 191.9
[M]- 405.10655 191.9
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.