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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.22676	175.3
[M+Na]+	317.20870	184.2
[M+NH4]+	312.25330	181.2
[M+K]+	333.18264	178.5
[M-H]-	293.21220	176.5
[M+Na-2H]-	315.19415	176.3
[M]+	294.21893	176.6
[M]-	294.22003	176.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.