CID 102487300

Chembl5199762

Structural Information

Molecular Formula
C18H28O4
SMILES
C[C@H]1C=C(C(=O)[C@@H]([C@]12[C@@H]([C@@H]([C@@H]([C@H](O2)C)C)OC(=O)C)C)C)C
InChI
InChI=1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1
InChIKey
KHOZPUKNKSFTEV-VLVDKXFKSA-N
Compound name
[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.19876 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 168.4
[M+Na]+ 331.18798 176.6
[M-H]- 307.19148 175.2
[M+NH4]+ 326.23258 185.8
[M+K]+ 347.16192 175.9
[M+H-H2O]+ 291.19602 163.3
[M+HCOO]- 353.19696 183.5
[M+CH3COO]- 367.21261 211.4
[M+Na-2H]- 329.17343 167.2
[M]+ 308.19821 170.2
[M]- 308.19931 170.2
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.