CID 6479243

(3r,7z,9s,12e,14s)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylene-7-(2,2,2-trifluoroethoxy)-1-oxacyclotetradeca-7,12-diene-2,4-dione

Structural Information

Molecular Formula
C22H31F3O6
SMILES
CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C(/CC(C(=O)[C@H](C(=O)O1)C)(CO)O)\OCC(F)(F)F)C)/C
InChI
InChI=1S/C22H31F3O6/c1-6-18-15(4)8-13(2)7-14(3)9-17(30-12-22(23,24)25)10-21(29,11-26)19(27)16(5)20(28)31-18/h8-9,14,16,18,26,29H,2,6-7,10-12H2,1,3-5H3/b15-8+,17-9-/t14-,16+,18-,21?/m0/s1
InChIKey
CMYWCROCUXHVPA-ZAUZRYOHSA-N
Compound name
(3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-7-(2,2,2-trifluoroethoxy)-1-oxacyclotetradeca-7,12-diene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.20728 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21456 198.9
[M+Na]+ 471.19650 206.8
[M-H]- 447.20000 195.8
[M+NH4]+ 466.24110 205.9
[M+K]+ 487.17044 204.4
[M+H-H2O]+ 431.20454 195.7
[M+HCOO]- 493.20548 207.3
[M+CH3COO]- 507.22113 223.6
[M+Na-2H]- 469.18195 194.5
[M]+ 448.20673 194.6
[M]- 448.20783 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.