CID 73808498

5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone

Structural Information

Molecular Formula
C27H44O2
SMILES
CC(C)C(=O)C1C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C
InChI
InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3
InChIKey
AXAAMKAGJNUYDB-UHFFFAOYSA-N
Compound name
3-methyl-4,6-bis(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

400.33414 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.341416 199.2
[M+Na]+ 423.323358 201.3
[M-H]- 399.326864 200.7
[M+NH4]+ 418.367963 213.0
[M+K]+ 439.297298 196.9
[M+H-H2O]+ 383.331400 194.4
[M+HCOO]- 445.332341 210.0
[M+CH3COO]- 459.347991 232.8
[M+Na-2H]- 421.308806 188.8
[M]+ 400.33359142 199.5
[M]- 400.33468858 199.5
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

No patent data available for this compound.