CID 4570776

1-(2-furyl)-1-octadecanone

Structural Information

Molecular Formula
C22H38O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)C1=CC=CO1
InChI
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-24-22/h17,19-20H,2-16,18H2,1H3
InChIKey
VCKFZUGRQJEIQE-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)octadecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

334.28717 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.294446 193.3
[M+Na]+ 357.276388 195.1
[M-H]- 333.279894 194.9
[M+NH4]+ 352.320993 207.3
[M+K]+ 373.250328 191.8
[M+H-H2O]+ 317.284430 185.4
[M+HCOO]- 379.285371 212.8
[M+CH3COO]- 393.301021 214.3
[M+Na-2H]- 355.261836 191.7
[M]+ 334.28662142 200.7
[M]- 334.28771858 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe