CID 85303

16150-44-0

Structural Information

Molecular Formula
C19H20O7
SMILES
CC(=O)C1=C(C=CC=C1OCC(COC2=CC=CC(=C2C(=O)C)O)O)O
InChI
InChI=1S/C19H20O7/c1-11(20)18-14(23)5-3-7-16(18)25-9-13(22)10-26-17-8-4-6-15(24)19(17)12(2)21/h3-8,13,22-24H,9-10H2,1-2H3
InChIKey
RUOPAUDVYRHXDB-UHFFFAOYSA-N
Compound name
1-[2-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]-6-hydroxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

360.1209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 180.8
[M+Na]+ 383.11012 186.1
[M-H]- 359.11362 183.6
[M+NH4]+ 378.15472 190.9
[M+K]+ 399.08406 184.0
[M+H-H2O]+ 343.11816 172.9
[M+HCOO]- 405.11910 197.5
[M+CH3COO]- 419.13475 210.7
[M+Na-2H]- 381.09557 178.8
[M]+ 360.12035 184.4
[M]- 360.12145 184.4
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

patents stripe