CID 134817128

2-methyl-1-[2,4,6-trihydroxy-3-[(2e)-6-hydroxy-3,7-dimethyl-octa-2,7-dienyl]phenyl]butan-1-one

Structural Information

Molecular Formula
C21H30O5
SMILES
CCC(C)C(=O)C1=C(C=C(C(=C1O)C/C=C(\C)/CCC(C(=C)C)O)O)O
InChI
InChI=1S/C21H30O5/c1-6-14(5)20(25)19-18(24)11-17(23)15(21(19)26)9-7-13(4)8-10-16(22)12(2)3/h7,11,14,16,22-24,26H,2,6,8-10H2,1,3-5H3/b13-7+
InChIKey
HXXSVYGTDSVVPA-NTUHNPAUSA-N
Compound name
2-methyl-1-[2,4,6-trihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.20932 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.216596 188.5
[M+Na]+ 385.198538 191.9
[M-H]- 361.202044 186.0
[M+NH4]+ 380.243143 198.6
[M+K]+ 401.172478 188.0
[M+H-H2O]+ 345.206580 182.6
[M+HCOO]- 407.207521 199.6
[M+CH3COO]- 421.223171 214.5
[M+Na-2H]- 383.183986 179.9
[M]+ 362.20877142 188.7
[M]- 362.20986858 188.7
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

No patent data available for this compound.