CID 5273910

1-(4-{2-[4-(2,2-dihydroxy-acetyl)-phenyl]-ethyl}-phenyl)-2,2-dihydroxy-ethanone

Structural Information

Molecular Formula
C18H18O6
SMILES
C1=CC(=CC=C1CCC2=CC=C(C=C2)C(=O)C(O)O)C(=O)C(O)O
InChI
InChI=1S/C18H18O6/c19-15(17(21)22)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(23)24/h3-10,17-18,21-24H,1-2H2
InChIKey
WCDSZNOLINNGSO-UHFFFAOYSA-N
Compound name
1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.11035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 174.7
[M+Na]+ 353.09957 178.3
[M-H]- 329.10307 175.7
[M+NH4]+ 348.14417 184.8
[M+K]+ 369.07351 175.2
[M+H-H2O]+ 313.10761 167.4
[M+HCOO]- 375.10855 189.2
[M+CH3COO]- 389.12420 201.7
[M+Na-2H]- 351.08502 172.8
[M]+ 330.10980 173.3
[M]- 330.11090 173.3
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.