CID 111412

68901-11-1

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 188.6
[M+Na]+ 385.19854 195.9
[M+NH4]+ 380.24314 192.6
[M+K]+ 401.17248 191.2
[M-H]- 361.20204 185.5
[M+Na-2H]- 383.18399 188.2
[M]+ 362.20877 188.3
[M]- 362.20987 188.3
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.