CID 3068327

83355-05-9

Structural Information

Molecular Formula
C18H18O6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3)O)O)O
InChI
InChI=1S/C18H18O6/c19-14-10-23-18(17(22)16(14)21)24-13-8-4-7-12(9-13)15(20)11-5-2-1-3-6-11/h1-9,14,16-19,21-22H,10H2/t14-,16+,17-,18+/m1/s1
InChIKey
APHMRVSTZFJUCD-SPUZQDLCSA-N
Compound name
phenyl-[3-[(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]+ 331.117626 174.2
[M+Na]+ 353.099568 179.0
[M-H]- 329.103074 180.4
[M+NH4]+ 348.144173 183.9
[M+K]+ 369.073508 176.7
[M+H-H2O]+ 313.107610 165.7
[M+HCOO]- 375.108551 189.0
[M+CH3COO]- 389.124201 202.1
[M+Na-2H]- 351.085016 175.3
[M]+ 330.10980142 171.8
[M]- 330.11089858 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.