CID 85240216

Methyl (3b,11x)-3-hydroxy-8-oxo-6-eremophilen-12-oate

Structural Information

Molecular Formula
C16H24O4
SMILES
CC1C(CCC2C1(C=C(C(=O)C2)C(C)C(=O)OC)C)O
InChI
InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3
InChIKey
IVWXOXMSDQFMDV-UHFFFAOYSA-N
Compound name
methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.16745 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.174726 163.8
[M+Na]+ 303.156668 169.6
[M-H]- 279.160174 166.3
[M+NH4]+ 298.201273 182.5
[M+K]+ 319.130608 167.8
[M+H-H2O]+ 263.164710 159.0
[M+HCOO]- 325.165651 177.6
[M+CH3COO]- 339.181301 200.9
[M+Na-2H]- 301.142116 163.7
[M]+ 280.16690142 162.4
[M]- 280.16799858 162.4
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

No patent data available for this compound.