CID 514323

3,5-heptanedione, 4-[6-(4-hydroxyphenyl)hexyl]-

Structural Information

Molecular Formula
C19H28O3
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C19H28O3/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17,20H,3-10H2,1-2H3
InChIKey
CMJZKJQOZBQJCT-UHFFFAOYSA-N
Compound name
4-[6-(4-hydroxyphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

304.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 177.6
[M+Na]+ 327.19308 180.9
[M-H]- 303.19658 178.5
[M+NH4]+ 322.23768 191.7
[M+K]+ 343.16702 177.5
[M+H-H2O]+ 287.20112 170.5
[M+HCOO]- 349.20206 195.3
[M+CH3COO]- 363.21771 206.8
[M+Na-2H]- 325.17853 175.5
[M]+ 304.20331 180.7
[M]- 304.20441 180.7
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