CID 499883

(2s,8r)-2,8-dimethyl-6-oxapentacyclo[12.3.1.0<1,12>.0<2,9>.0<5,8>]octadecan-15-one

Structural Information

Molecular Formula
C19H28O2
SMILES
C[C@]12CCC3[C@]([C@@H]1CC[C@@H]4C25CCC(=O)[C@H](C4)C5)(CO3)C
InChI
InChI=1S/C19H28O2/c1-17-11-21-16(17)6-7-18(2)15(17)4-3-13-9-12-10-19(13,18)8-5-14(12)20/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15+,16?,17+,18+,19?/m1/s1
InChIKey
UDUXSKSCWFBJFL-XJZFRUIHSA-N
Compound name
(2S,8R,9R,12S,14R)-2,8-dimethyl-6-oxapentacyclo[12.3.1.01,12.02,9.05,8]octadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.20892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 167.5
[M+Na]+ 311.198138 172.2
[M-H]- 287.201644 172.7
[M+NH4]+ 306.242743 186.8
[M+K]+ 327.172078 170.5
[M+H-H2O]+ 271.206180 157.4
[M+HCOO]- 333.207121 174.7
[M+CH3COO]- 347.222771 176.9
[M+Na-2H]- 309.183586 171.0
[M]+ 288.20837142 171.1
[M]- 288.20946858 171.1
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.