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

8
Patents

280.20386 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.211136 172.6
[M+Na]+ 303.193078 180.2
[M-H]- 279.196584 176.2
[M+NH4]+ 298.237683 194.3
[M+K]+ 319.167018 174.4
[M+H-H2O]+ 263.201120 172.4
[M+HCOO]- 325.202061 180.8
[M+CH3COO]- 339.217711 181.4
[M+Na-2H]- 301.178526 177.4
[M]+ 280.20331142 172.9
[M]- 280.20440858 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

patents stripe