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]+ 415.357076 215.6
[M+Na]+ 437.339018 214.8
[M-H]- 413.342524 215.4
[M+NH4]+ 432.383623 225.5
[M+K]+ 453.312958 208.8
[M+H-H2O]+ 397.347060 206.1
[M+HCOO]- 459.348001 232.4
[M+CH3COO]- 473.363651 231.9
[M+Na-2H]- 435.324466 210.9
[M]+ 414.34925142 222.5
[M]- 414.35034858 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.