CID 499885

(2s)-2,6,6-trimethyltetracyclo[10.3.1.0<1,10>.0<2,7>]hexadecan-13-one

Structural Information

Molecular Formula
C19H30O
SMILES
C[C@]12CCCC([C@@H]1CC[C@@H]3C24CCC(=O)[C@H](C3)C4)(C)C
InChI
InChI=1S/C19H30O/c1-17(2)8-4-9-18(3)16(17)6-5-14-11-13-12-19(14,18)10-7-15(13)20/h13-14,16H,4-12H2,1-3H3/t13-,14+,16+,18+,19?/m1/s1
InChIKey
KESFSYJCVSIJIG-PKRJQFMQSA-N
Compound name
(2S,7S,10S,12R)-2,6,6-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.22968 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.23696 169.8
[M+Na]+ 297.21890 175.1
[M-H]- 273.22240 173.4
[M+NH4]+ 292.26350 196.6
[M+K]+ 313.19284 169.4
[M+H-H2O]+ 257.22694 163.0
[M+HCOO]- 319.22788 179.4
[M+CH3COO]- 333.24353 179.4
[M+Na-2H]- 295.20435 171.6
[M]+ 274.22913 162.9
[M]- 274.23023 162.9
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.