CID 3068324

83354-85-2

Structural Information

Molecular Formula
C18H18O6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)O)O)O
InChI
InChI=1S/C18H18O6/c19-14-10-23-18(17(22)16(14)21)24-13-8-6-12(7-9-13)15(20)11-4-2-1-3-5-11/h1-9,14,16-19,21-22H,10H2/t14-,16+,17-,18+/m1/s1
InChIKey
ZYNZCAFXRWYJMJ-SPUZQDLCSA-N
Compound name
phenyl-[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

330.11035 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 174.2
[M+Na]+ 353.09957 179.0
[M-H]- 329.10307 180.4
[M+NH4]+ 348.14417 183.9
[M+K]+ 369.07351 176.7
[M+H-H2O]+ 313.10761 165.7
[M+HCOO]- 375.10855 189.0
[M+CH3COO]- 389.12420 202.1
[M+Na-2H]- 351.08502 175.3
[M]+ 330.10980 171.8
[M]- 330.11090 171.8
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.