CID 23036629

1-phenyl-1,3-heneicosanedione

Structural Information

Molecular Formula
C27H44O2
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChIKey
PVCWUUNBWBIRPO-UHFFFAOYSA-N
Compound name
1-phenylhenicosane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.33414 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 209.5
[M+Na]+ 423.32336 218.2
[M+NH4]+ 418.36796 214.7
[M+K]+ 439.29730 208.3
[M-H]- 399.32686 210.2
[M+Na-2H]- 421.30881 211.7
[M]+ 400.33359 210.7
[M]- 400.33469 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.