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]+ 363.21660 188.5
[M+Na]+ 385.19854 191.9
[M-H]- 361.20204 186.0
[M+NH4]+ 380.24314 198.6
[M+K]+ 401.17248 188.0
[M+H-H2O]+ 345.20658 182.6
[M+HCOO]- 407.20752 199.6
[M+CH3COO]- 421.22317 214.5
[M+Na-2H]- 383.18399 179.9
[M]+ 362.20877 188.7
[M]- 362.20987 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.