CID 13347313

41137-85-3

Structural Information

Molecular Formula
C19H22O4
SMILES
C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1
InChIKey
ZBFSUZGUYFFWGY-SFHVURJKSA-N
Compound name
(5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

314.1518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 175.3
[M+Na]+ 337.14102 179.5
[M-H]- 313.14452 177.4
[M+NH4]+ 332.18562 187.3
[M+K]+ 353.11496 174.8
[M+H-H2O]+ 297.14906 167.6
[M+HCOO]- 359.15000 192.4
[M+CH3COO]- 373.16565 201.1
[M+Na-2H]- 335.12647 175.4
[M]+ 314.15125 175.1
[M]- 314.15235 175.1
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