CID 15431312

Walleminone

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
InChI
InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1
InChIKey
NGQXJSTYWWTPOG-VGYDOTAVSA-N
Compound name
(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

252.17255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 153.7
[M+Na]+ 275.161768 164.7
[M-H]- 251.165274 157.6
[M+NH4]+ 270.206373 158.0
[M+K]+ 291.135708 159.3
[M+H-H2O]+ 235.169810 149.7
[M+HCOO]- 297.170751 159.4
[M+CH3COO]- 311.186401 160.9
[M+Na-2H]- 273.147216 163.6
[M]+ 252.17200142 158.6
[M]- 252.17309858 158.6
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

No patent data available for this compound.