CID 101970115

1-phenyl-1,3-docosanedione

Structural Information

Molecular Formula
C28H46O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3
InChIKey
XXJYXMGEJZQJKL-UHFFFAOYSA-N
Compound name
1-phenyldocosane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 215.6
[M+Na]+ 437.33902 214.8
[M-H]- 413.34252 215.4
[M+NH4]+ 432.38362 225.5
[M+K]+ 453.31296 208.8
[M+H-H2O]+ 397.34706 206.1
[M+HCOO]- 459.34800 232.4
[M+CH3COO]- 473.36365 231.9
[M+Na-2H]- 435.32447 210.9
[M]+ 414.34925 222.5
[M]- 414.35035 222.5
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.