CID 3068319

4-(4-chlorobenzoyl)phenyl beta-d-xylopyranoside

Structural Information

Molecular Formula
C18H17ClO6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)O)O)O
InChI
InChI=1S/C18H17ClO6/c19-12-5-1-10(2-6-12)15(21)11-3-7-13(8-4-11)25-18-17(23)16(22)14(20)9-24-18/h1-8,14,16-18,20,22-23H,9H2/t14-,16+,17-,18+/m1/s1
InChIKey
BDDAFNWGEHXIAC-SPUZQDLCSA-N
Compound name
(4-chlorophenyl)-[4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.07138 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07866 179.6
[M+Na]+ 387.06060 186.2
[M-H]- 363.06410 186.3
[M+NH4]+ 382.10520 189.3
[M+K]+ 403.03454 182.5
[M+H-H2O]+ 347.06864 172.3
[M+HCOO]- 409.06958 190.1
[M+CH3COO]- 423.08523 207.0
[M+Na-2H]- 385.04605 179.8
[M]+ 364.07083 180.3
[M]- 364.07193 180.3
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.