CID 209717

20235-17-0

Structural Information

Molecular Formula
C17H28O4
SMILES
C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@@H]3C[C@@H]([C@]2(OC3(C)C)C)OC(=O)C)O
InChI
InChI=1S/C17H28O4/c1-9-6-13(19)15-12(9)7-11-8-14(20-10(2)18)17(15,5)21-16(11,3)4/h9,11-15,19H,6-8H2,1-5H3/t9-,11-,12-,13-,14+,15+,17-/m1/s1
InChIKey
BCOSRVBLZLQTAI-HVYOLQJHSA-N
Compound name
[(1S,2S,3R,5R,6R,8R,11S)-3-hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.20604 175.4
[M+Na]+ 319.18798 183.7
[M-H]- 295.19148 178.3
[M+NH4]+ 314.23258 196.4
[M+K]+ 335.16192 178.8
[M+H-H2O]+ 279.19602 175.8
[M+HCOO]- 341.19696 182.3
[M+CH3COO]- 355.21261 184.0
[M+Na-2H]- 317.17343 179.4
[M]+ 296.19821 176.1
[M]- 296.19931 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe