CID 3073182

Methanone, (4-((4-o-alpha-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)phenyl)(4-nitrophenyl)-

Structural Information

Molecular Formula
C25H29NO14
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[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C25H29NO14/c27-9-15-18(30)19(31)21(33)25(38-15)40-23-16(10-28)39-24(22(34)20(23)32)37-14-7-3-12(4-8-14)17(29)11-1-5-13(6-2-11)26(35)36/h1-8,15-16,18-25,27-28,30-34H,9-10H2/t15-,16-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
InChIKey
XBXXNMSJWVKCOG-ZMXYVGKQSA-N
Compound name
[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.1588 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.16608 226.9
[M+Na]+ 590.14802 230.1
[M-H]- 566.15152 225.3
[M+NH4]+ 585.19262 229.6
[M+K]+ 606.12196 226.5
[M+H-H2O]+ 550.15606 216.7
[M+HCOO]- 612.15700 231.6
[M+CH3COO]- 626.17265 239.3
[M+Na-2H]- 588.13347 258.8
[M]+ 567.15825 249.9
[M]- 567.15935 249.9
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.