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

1
Patents

400.33414 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.341416 211.2
[M+Na]+ 423.323358 210.8
[M-H]- 399.326864 211.2
[M+NH4]+ 418.367963 221.7
[M+K]+ 439.297298 205.1
[M+H-H2O]+ 383.331400 201.9
[M+HCOO]- 445.332341 228.3
[M+CH3COO]- 459.347991 229.0
[M+Na-2H]- 421.308806 207.0
[M]+ 400.33359142 217.7
[M]- 400.33468858 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

patents stripe