CID 3007329

4-[6-[3-(8-oxo-7-propanoyl-decoxy)phenyl]hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C32H50O5
SMILES
CCC(=O)C(CCCCCCC1=CC(=CC=C1)OCCCCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C32H50O5/c1-5-29(33)27(30(34)6-2)21-14-10-9-13-18-25-19-17-20-26(24-25)37-23-16-12-11-15-22-28(31(35)7-3)32(36)8-4/h17,19-20,24,27-28H,5-16,18,21-23H2,1-4H3
InChIKey
UBPKWESDRKEZFP-UHFFFAOYSA-N
Compound name
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.36584 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.37312 237.6
[M+Na]+ 537.35506 235.3
[M-H]- 513.35856 213.0
[M+NH4]+ 532.39966 228.1
[M+K]+ 553.32900 231.6
[M+H-H2O]+ 497.36310 228.1
[M+HCOO]- 559.36404 223.2
[M+CH3COO]- 573.37969 251.8
[M+Na-2H]- 535.34051 226.1
[M]+ 514.36529 219.4
[M]- 514.36639 219.4
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

No patent data available for this compound.