CID 85308895

Squamostanal a

Structural Information

Molecular Formula
C18H30O3
SMILES
CC1C=C(C(=O)O1)CCCCCCCCCCCCC=O
InChI
InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3
InChIKey
CWCAGZXBGYHWNE-UHFFFAOYSA-N
Compound name
13-(2-methyl-5-oxo-2H-furan-4-yl)tridecanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 175.6
[M+Na]+ 317.208698 180.4
[M-H]- 293.212204 178.3
[M+NH4]+ 312.253303 191.8
[M+K]+ 333.182638 177.8
[M+H-H2O]+ 277.216740 169.0
[M+HCOO]- 339.217681 196.5
[M+CH3COO]- 353.233331 205.5
[M+Na-2H]- 315.194146 175.4
[M]+ 294.21893142 182.3
[M]- 294.22002858 182.3
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

No patent data available for this compound.