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 183.7
[M+Na]+ 421.02160 191.5
[M-H]- 397.02510 190.1
[M+NH4]+ 416.06620 193.1
[M+K]+ 436.99554 187.1
[M+H-H2O]+ 381.02964 177.6
[M+HCOO]- 443.03058 189.4
[M+CH3COO]- 457.04623 212.5
[M+Na-2H]- 419.00705 182.8
[M]+ 398.03183 186.4
[M]- 398.03293 186.4
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.