CID 3068326

83354-96-5

Structural Information

Molecular Formula
C18H16Cl2O6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=C(C=C(C=C3)Cl)Cl)O)O)O
InChI
InChI=1S/C18H16Cl2O6/c19-10-3-6-12(13(20)7-10)15(22)9-1-4-11(5-2-9)26-18-17(24)16(23)14(21)8-25-18/h1-7,14,16-18,21,23-24H,8H2/t14-,16+,17-,18+/m1/s1
InChIKey
CJXJJGDRQVUNSQ-SPUZQDLCSA-N
Compound name
(2,4-dichlorophenyl)-[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

398.03238 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03966 185.7
[M+Na]+ 421.02160 200.0
[M+NH4]+ 416.06620 192.0
[M+K]+ 436.99554 194.1
[M-H]- 397.02510 190.5
[M+Na-2H]- 419.00705 191.1
[M]+ 398.03183 189.6
[M]- 398.03293 189.6
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.