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]+ 291.122696 161.2
[M+Na]+ 313.104638 171.8
[M-H]- 289.108144 170.0
[M+NH4]+ 308.149243 179.0
[M+K]+ 329.078578 172.9
[M+H-H2O]+ 273.112680 156.1
[M+HCOO]- 335.113621 169.2
[M+CH3COO]- 349.129271 173.0
[M+Na-2H]- 311.090086 169.1
[M]+ 290.11487142 166.8
[M]- 290.11596858 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.