CID 111412

(r)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-2-oxobutyl)cyclohexa-2,4-dien-1-one, lead salt

Structural Information

Molecular Formula
C21H30O5
SMILES
CC(C)C(=O)CC1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)O)O
InChI
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23,25-26H,8,10-11H2,1-6H3
InChIKey
VEOMVNAGZHGYPD-UHFFFAOYSA-N
Compound name
3,5,6-trihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(3-methyl-2-oxobutyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

362.20932 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 183.9
[M+Na]+ 385.19854 189.4
[M-H]- 361.20204 183.2
[M+NH4]+ 380.24314 197.2
[M+K]+ 401.17248 185.8
[M+H-H2O]+ 345.20658 179.9
[M+HCOO]- 407.20752 196.4
[M+CH3COO]- 421.22317 215.6
[M+Na-2H]- 383.18399 177.4
[M]+ 362.20877 185.4
[M]- 362.20987 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.