CID 129908632

[hydroxy-dimethyl-methylene-(4-methyl-3-oxo-pentyl)[?]yl] acetate

Structural Information

Molecular Formula
C22H34O5
SMILES
CC(C)C(=O)CC[C@@]1(C[C@]23C(=C)CC[C@H]([C@]2(CC[C@@]1(O3)O)C)OC(=O)C)C
InChI
InChI=1S/C22H34O5/c1-14(2)17(24)9-10-19(5)13-21-15(3)7-8-18(26-16(4)23)20(21,6)11-12-22(19,25)27-21/h14,18,25H,3,7-13H2,1-2,4-6H3/t18-,19-,20-,21+,22+/m1/s1
InChIKey
NXYYJANCZSYCAN-YXIAPDDASA-N
Compound name
[(1S,5R,6R,9S,10R)-9-hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24063 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 188.2
[M+Na]+ 401.22985 193.0
[M-H]- 377.23335 190.2
[M+NH4]+ 396.27445 209.8
[M+K]+ 417.20379 191.2
[M+H-H2O]+ 361.23789 185.4
[M+HCOO]- 423.23883 195.6
[M+CH3COO]- 437.25448 218.7
[M+Na-2H]- 399.21530 189.0
[M]+ 378.24008 189.2
[M]- 378.24118 189.2
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

No patent data available for this compound.