CID 373677

5-hydroxy-4,4,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate

Structural Information

Molecular Formula
C25H36O4
SMILES
CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
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/h9,11-12,18,27-28H,10,13-14H2,1-8H3
InChIKey
UNCDMWKTFLUPHZ-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

1352
Patents

400.26135 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 200.9
[M+Na]+ 423.25057 208.2
[M+NH4]+ 418.29517 204.8
[M+K]+ 439.22451 202.5
[M-H]- 399.25407 198.3
[M+Na-2H]- 421.23602 200.2
[M]+ 400.26080 200.8
[M]- 400.26190 200.8
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