CID 514327

4-[6-(3,4-dihydroxyphenyl)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H28O4
SMILES
CCC(=O)C(CCCCCCC1=CC(=C(C=C1)O)O)C(=O)CC
InChI
InChI=1S/C19H28O4/c1-3-16(20)15(17(21)4-2)10-8-6-5-7-9-14-11-12-18(22)19(23)13-14/h11-13,15,22-23H,3-10H2,1-2H3
InChIKey
QXAUITFRSUEYOR-UHFFFAOYSA-N
Compound name
4-[6-(3,4-dihydroxyphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

320.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 180.0
[M+Na]+ 343.18798 183.7
[M-H]- 319.19148 179.8
[M+NH4]+ 338.23258 192.9
[M+K]+ 359.16192 180.2
[M+H-H2O]+ 303.19602 173.2
[M+HCOO]- 365.19696 196.5
[M+CH3COO]- 379.21261 207.6
[M+Na-2H]- 341.17343 176.9
[M]+ 320.19821 183.0
[M]- 320.19931 183.0
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