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]+ 399.039656 183.7
[M+Na]+ 421.021598 191.5
[M-H]- 397.025104 190.1
[M+NH4]+ 416.066203 193.1
[M+K]+ 436.995538 187.1
[M+H-H2O]+ 381.029640 177.6
[M+HCOO]- 443.030581 189.4
[M+CH3COO]- 457.046231 212.5
[M+Na-2H]- 419.007046 182.8
[M]+ 398.03183142 186.4
[M]- 398.03292858 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.