CID 177644764

Chembl5594735

Structural Information

Molecular Formula
C21H26O5
SMILES
CC(=O)O[C@@H](C[C@H]1CC=CC(=O)O1)C[C@H](CC/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C21H26O5/c1-16(22)25-20(15-19-12-7-13-21(24)26-19)14-18(23)11-6-5-10-17-8-3-2-4-9-17/h2-5,7-10,13,18-20,23H,6,11-12,14-15H2,1H3/b10-5+/t18-,19+,20+/m0/s1
InChIKey
OSUMOBKNYMFBBS-JWYHSKDHSA-N
Compound name
[(E,2R,4S)-4-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-8-phenyloct-7-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 188.2
[M+Na]+ 381.16722 190.0
[M-H]- 357.17072 192.3
[M+NH4]+ 376.21182 197.9
[M+K]+ 397.14116 187.8
[M+H-H2O]+ 341.17526 179.6
[M+HCOO]- 403.17620 203.5
[M+CH3COO]- 417.19185 211.7
[M+Na-2H]- 379.15267 186.7
[M]+ 358.17745 189.0
[M]- 358.17855 189.0
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.