CID 487706

(4s,10s,14s,2r,5r)-5-ethyl-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
C18H22O5
SMILES
CC[C@@H]1[C@]23[C@H](O2)C4[C@@H]5[C@@](C3=CC(=O)O1)(CCC[C@@]5(C(=O)O4)C)C
InChI
InChI=1S/C18H22O5/c1-4-10-18-9(8-11(19)21-10)16(2)6-5-7-17(3)13(16)12(14(18)23-18)22-15(17)20/h8,10,12-14H,4-7H2,1-3H3/t10-,12?,13-,14-,16-,17+,18-/m1/s1
InChIKey
PQYBCRQPZBGNIS-PZZVDHLZSA-N
Compound name
(2R,4R,5R,10S,14S,17R)-5-ethyl-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

1
References

0
Patents

318.14673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 169.2
[M+Na]+ 341.13595 179.7
[M-H]- 317.13945 177.8
[M+NH4]+ 336.18055 186.2
[M+K]+ 357.10989 180.3
[M+H-H2O]+ 301.14399 164.1
[M+HCOO]- 363.14493 176.4
[M+CH3COO]- 377.16058 180.4
[M+Na-2H]- 339.12140 175.7
[M]+ 318.14618 175.8
[M]- 318.14728 175.8
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.