CID 131750969

Chebi:174986

Structural Information

Molecular Formula
C22H32O5
SMILES
CC(C)CCC(=O)C1=C(C(C(=O)C(C1=O)CC=C(C)C)(CC=C(C)C)O)O
InChI
InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,16,26-27H,8-10,12H2,1-6H3
InChIKey
RWECBKPOUYVUPL-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

477
Patents

376.22498 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 186.4
[M+Na]+ 399.21420 191.3
[M-H]- 375.21770 186.6
[M+NH4]+ 394.25880 199.8
[M+K]+ 415.18814 187.8
[M+H-H2O]+ 359.22224 182.3
[M+HCOO]- 421.22318 198.9
[M+CH3COO]- 435.23883 220.4
[M+Na-2H]- 397.19965 179.3
[M]+ 376.22443 188.1
[M]- 376.22553 188.1
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

patents stripe