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 211.2
[M+Na]+ 423.32336 210.8
[M-H]- 399.32686 211.2
[M+NH4]+ 418.36796 221.7
[M+K]+ 439.29730 205.1
[M+H-H2O]+ 383.33140 201.9
[M+HCOO]- 445.33234 228.3
[M+CH3COO]- 459.34799 229.0
[M+Na-2H]- 421.30881 207.0
[M]+ 400.33359 217.7
[M]- 400.33469 217.7
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.