CID 131753132

Valeracetate

Structural Information

Molecular Formula
C17H28O3
SMILES
CC1CCC2C1CC3CCC2(OC3(C)COC(=O)C)C
InChI
InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3
InChIKey
DWBIYQVLFODAMM-UHFFFAOYSA-N
Compound name
(1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

280.20386 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 152.5
[M+Na]+ 303.19308 155.8
[M+NH4]+ 298.23768 160.8
[M+K]+ 319.16702 153.4
[M-H]- 279.19658 151.2
[M+Na-2H]- 301.17853 151.2
[M]+ 280.20331 152.7
[M]- 280.20441 152.7
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.