CID 10714326

12-hydroxymyricanone

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C2C=C(CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)C(=C1OC)O
InChI
InChI=1S/C21H24O6/c1-26-20-15-11-13(19(25)21(20)27-2)5-3-4-6-17(23)18(24)10-12-7-8-16(22)14(15)9-12/h7-9,11,18,22,24-25H,3-6,10H2,1-2H3
InChIKey
MZTZAESUYFUQBV-UHFFFAOYSA-N
Compound name
3,8,15-trihydroxy-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

1
References

1
Patents

372.1573 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 186.2
[M+Na]+ 395.14652 193.4
[M-H]- 371.15002 183.7
[M+NH4]+ 390.19112 197.4
[M+K]+ 411.12046 190.4
[M+H-H2O]+ 355.15456 183.7
[M+HCOO]- 417.15550 197.4
[M+CH3COO]- 431.17115 210.2
[M+Na-2H]- 393.13197 188.0
[M]+ 372.15675 185.8
[M]- 372.15785 185.8
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