CID 3068320

Methanone, (2-chlorophenyl)(4-(beta-d-xylopyranosyloxy)phenyl)-, hydrate

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=CC=C3Cl)O)O)O
InChI
InChI=1S/C18H17ClO6/c19-13-4-2-1-3-12(13)15(21)10-5-7-11(8-6-10)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
NTAATPAHYWWOTM-SPUZQDLCSA-N
Compound name
(2-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]+ 365.078656 179.6
[M+Na]+ 387.060598 186.2
[M-H]- 363.064104 186.3
[M+NH4]+ 382.105203 189.3
[M+K]+ 403.034538 182.5
[M+H-H2O]+ 347.068640 172.3
[M+HCOO]- 409.069581 190.1
[M+CH3COO]- 423.085231 207.0
[M+Na-2H]- 385.046046 179.8
[M]+ 364.07083142 180.3
[M]- 364.07192858 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.