CID 21637794

5-deoxymyricanone

Structural Information

Molecular Formula
C21H24O4
SMILES
COC1=CC2=CC(=C1OC)C3=C(C=CC(=C3)CCC(=O)CCCC2)O
InChI
InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3
InChIKey
UCIYWYZLILBGOL-UHFFFAOYSA-N
Compound name
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.16745 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 179.4
[M+Na]+ 363.15667 186.1
[M-H]- 339.16017 178.9
[M+NH4]+ 358.20127 192.9
[M+K]+ 379.13061 182.9
[M+H-H2O]+ 323.16471 176.0
[M+HCOO]- 385.16565 193.5
[M+CH3COO]- 399.18130 207.4
[M+Na-2H]- 361.14212 182.8
[M]+ 340.16690 178.6
[M]- 340.16800 178.6
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