CID 57965774

Schembl13629032

Structural Information

Molecular Formula
C25H36O4
SMILES
CC(C)C(=O)C1C(=O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C
InChI
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,20,28H,10,13-14H2,1-8H3
InChIKey
FJDKDBGVEXNOEZ-UHFFFAOYSA-N
Compound name
5-hydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

400.26135 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.268626 192.3
[M+Na]+ 423.250568 196.7
[M-H]- 399.254074 193.5
[M+NH4]+ 418.295173 205.5
[M+K]+ 439.224508 192.7
[M+H-H2O]+ 383.258610 188.2
[M+HCOO]- 445.259551 204.4
[M+CH3COO]- 459.275201 228.9
[M+Na-2H]- 421.236016 183.2
[M]+ 400.26080142 194.2
[M]- 400.26189858 194.2
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

patents stripe