CID 514349

4-(10-phenyldecyl)heptane-3,5-dione

Structural Information

Molecular Formula
C23H36O2
SMILES
CCC(=O)C(CCCCCCCCCCC1=CC=CC=C1)C(=O)CC
InChI
InChI=1S/C23H36O2/c1-3-22(24)21(23(25)4-2)19-15-10-8-6-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18,21H,3-10,12,15-16,19H2,1-2H3
InChIKey
ULQCSKCMJLUQDT-UHFFFAOYSA-N
Compound name
4-(10-phenyldecyl)heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.27155 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27883 193.5
[M+Na]+ 367.26077 194.6
[M-H]- 343.26427 194.5
[M+NH4]+ 362.30537 206.3
[M+K]+ 383.23471 190.4
[M+H-H2O]+ 327.26881 185.2
[M+HCOO]- 389.26975 211.1
[M+CH3COO]- 403.28540 218.0
[M+Na-2H]- 365.24622 190.3
[M]+ 344.27100 198.0
[M]- 344.27210 198.0
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

No patent data available for this compound.