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]+ 361.128176 181.6
[M+Na]+ 383.110118 186.1
[M-H]- 359.113624 186.6
[M+NH4]+ 378.154723 189.5
[M+K]+ 399.084058 183.8
[M+H-H2O]+ 343.118160 173.1
[M+HCOO]- 405.119101 194.7
[M+CH3COO]- 419.134751 206.8
[M+Na-2H]- 381.095566 181.3
[M]+ 360.12035142 179.7
[M]- 360.12144858 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.