CID 487709

(10s,14s,2r,4r)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0<2,4>.0<4,9>.0<14,17>]heptadec-8-ene-7,15-dione

Structural Information

Molecular Formula
C16H18O5
SMILES
C[C@]12CCC[C@]3([C@@H]1C([C@@H]4[C@]5(C2=CC(=O)OC5)O4)OC3=O)C
InChI
InChI=1S/C16H18O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12-,14-,15+,16+/m1/s1
InChIKey
AAHPRFOQTYCLDM-KJZAFOALSA-N
Compound name
(2R,4R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.11542 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 161.2
[M+Na]+ 313.10464 171.8
[M-H]- 289.10814 170.0
[M+NH4]+ 308.14924 179.0
[M+K]+ 329.07858 172.9
[M+H-H2O]+ 273.11268 156.1
[M+HCOO]- 335.11362 169.2
[M+CH3COO]- 349.12927 173.0
[M+Na-2H]- 311.09009 169.1
[M]+ 290.11487 166.8
[M]- 290.11597 166.8
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.