CID 3068333

(4-(beta-d-glucopyranosyloxy)phenyl)phenylmethanone hemihydrate

Structural Information

Molecular Formula
C19H20O7
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C19H20O7/c20-10-14-16(22)17(23)18(24)19(26-14)25-13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-9,14,16-20,22-24H,10H2/t14-,16-,17+,18-,19-/m1/s1
InChIKey
ZCXWHGXLVGHPKE-IQZDNPOKSA-N
Compound name
phenyl-[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

360.1209 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 181.6
[M+Na]+ 383.11012 186.1
[M-H]- 359.11362 186.6
[M+NH4]+ 378.15472 189.5
[M+K]+ 399.08406 183.8
[M+H-H2O]+ 343.11816 173.1
[M+HCOO]- 405.11910 194.7
[M+CH3COO]- 419.13475 206.8
[M+Na-2H]- 381.09557 181.3
[M]+ 360.12035 179.7
[M]- 360.12145 179.7
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.