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]+ 363.216596 183.9
[M+Na]+ 385.198538 189.4
[M-H]- 361.202044 183.2
[M+NH4]+ 380.243143 197.2
[M+K]+ 401.172478 185.8
[M+H-H2O]+ 345.206580 179.9
[M+HCOO]- 407.207521 196.3
[M+CH3COO]- 421.223171 215.6
[M+Na-2H]- 383.183986 177.4
[M]+ 362.20877142 185.4
[M]- 362.20986858 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.