CID 131751988

Fauronyl acetate

Structural Information

Molecular Formula
C17H28O3
SMILES
CC(C)C1CC2(C(=O)CCCC2(CC1OC(=O)C)C)C
InChI
InChI=1S/C17H28O3/c1-11(2)13-9-17(5)15(19)7-6-8-16(17,4)10-14(13)20-12(3)18/h11,13-14H,6-10H2,1-5H3
InChIKey
WAXPQZRMCKBKEV-UHFFFAOYSA-N
Compound name
(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

280.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 165.7
[M+Na]+ 303.19308 170.8
[M-H]- 279.19658 169.1
[M+NH4]+ 298.23768 186.9
[M+K]+ 319.16702 169.2
[M+H-H2O]+ 263.20112 161.2
[M+HCOO]- 325.20206 179.1
[M+CH3COO]- 339.21771 203.0
[M+Na-2H]- 301.17853 166.3
[M]+ 280.20331 163.6
[M]- 280.20441 163.6
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

patents stripe