CID 57380109

Olympicin a

Structural Information

Molecular Formula
C21H30O4
SMILES
CC[C@H](C)C(=O)C1=C(C=C(C=C1OC/C=C(\C)/CCC=C(C)C)O)O
InChI
InChI=1S/C21H30O4/c1-6-16(5)21(24)20-18(23)12-17(22)13-19(20)25-11-10-15(4)9-7-8-14(2)3/h8,10,12-13,16,22-23H,6-7,9,11H2,1-5H3/b15-10+/t16-/m0/s1
InChIKey
UMIJNJJRYSRDPG-KMPOOHAWSA-N
Compound name
(2S)-1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

346.21442 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 186.5
[M+Na]+ 369.203638 190.4
[M-H]- 345.207144 186.5
[M+NH4]+ 364.248243 198.7
[M+K]+ 385.177578 186.6
[M+H-H2O]+ 329.211680 179.9
[M+HCOO]- 391.212621 201.5
[M+CH3COO]- 405.228271 213.7
[M+Na-2H]- 367.189086 180.6
[M]+ 346.21387142 189.2
[M]- 346.21496858 189.2
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

patents stripe