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]+ 359.185276 188.2
[M+Na]+ 381.167218 190.0
[M-H]- 357.170724 192.3
[M+NH4]+ 376.211823 197.9
[M+K]+ 397.141158 187.8
[M+H-H2O]+ 341.175260 179.6
[M+HCOO]- 403.176201 203.5
[M+CH3COO]- 417.191851 211.7
[M+Na-2H]- 379.152666 186.7
[M]+ 358.17745142 189.0
[M]- 358.17854858 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.