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]+ 281.17473 163.8
[M+Na]+ 303.15667 169.6
[M-H]- 279.16017 166.3
[M+NH4]+ 298.20127 182.5
[M+K]+ 319.13061 167.8
[M+H-H2O]+ 263.16471 159.0
[M+HCOO]- 325.16565 177.6
[M+CH3COO]- 339.18130 200.9
[M+Na-2H]- 301.14212 163.7
[M]+ 280.16690 162.4
[M]- 280.16800 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.