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 172.6
[M+Na]+ 303.19308 180.2
[M-H]- 279.19658 176.2
[M+NH4]+ 298.23768 194.3
[M+K]+ 319.16702 174.4
[M+H-H2O]+ 263.20112 172.4
[M+HCOO]- 325.20206 180.8
[M+CH3COO]- 339.21771 181.4
[M+Na-2H]- 301.17853 177.4
[M]+ 280.20331 172.9
[M]- 280.20441 172.9
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.