CID 3073186

4-(2,4-dichlorobenzyl)phenyl-beta-d-xylopyranoside

Structural Information

Molecular Formula
C18H18Cl2O5
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC3=C(C=C(C=C3)Cl)Cl)O)O)O
InChI
InChI=1S/C18H18Cl2O5/c19-12-4-3-11(14(20)8-12)7-10-1-5-13(6-2-10)25-18-17(23)16(22)15(21)9-24-18/h1-6,8,15-18,21-23H,7,9H2/t15-,16+,17-,18+/m1/s1
InChIKey
OYKIHUWUINDFAK-XDNAFOTISA-N
Compound name
(2S,3R,4S,5R)-2-[4-[(2,4-dichlorophenyl)methyl]phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.05313 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06041 183.5
[M+Na]+ 407.04235 191.6
[M-H]- 383.04585 189.7
[M+NH4]+ 402.08695 193.7
[M+K]+ 423.01629 186.3
[M+H-H2O]+ 367.05039 177.2
[M+HCOO]- 429.05133 189.7
[M+CH3COO]- 443.06698 209.9
[M+Na-2H]- 405.02780 183.4
[M]+ 384.05258 185.9
[M]- 384.05368 185.9
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.