CID 499886

(2s,10r)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0<1,14>.0<2,11>.0<5,10>]icosan-17-one

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@H]4C25CCC(=O)[C@H](C4)C5)(COCO3)C
InChI
InChI=1S/C20H30O3/c1-18-11-22-12-23-17(18)6-7-19(2)16(18)4-3-14-9-13-10-20(14,19)8-5-15(13)21/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16+,17-,18+,19+,20?/m1/s1
InChIKey
ZDJKLYCSLBURKM-CFKSUNJBSA-N
Compound name
(2S,5R,10R,11R,14S,16R)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.21948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 174.5
[M+Na]+ 341.20870 178.7
[M-H]- 317.21220 179.2
[M+NH4]+ 336.25330 197.1
[M+K]+ 357.18264 175.7
[M+H-H2O]+ 301.21674 166.3
[M+HCOO]- 363.21768 178.8
[M+CH3COO]- 377.23333 183.0
[M+Na-2H]- 339.19415 177.7
[M]+ 318.21893 167.8
[M]- 318.22003 167.8
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.