CID 15463585

Ximenoylacetone

Structural Information

Molecular Formula
C29H54O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)CC(=O)C
InChI
InChI=1S/C29H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(31)27-28(2)30/h10-11H,3-9,12-27H2,1-2H3/b11-10-
InChIKey
OFVPQPWVGAMWFR-KHPPLWFESA-N
Compound name
(Z)-nonacos-20-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.41238 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.41966 224.9
[M+Na]+ 457.40160 223.1
[M-H]- 433.40510 208.9
[M+NH4]+ 452.44620 223.9
[M+K]+ 473.37554 216.9
[M+H-H2O]+ 417.40964 216.4
[M+HCOO]- 479.41058 232.0
[M+CH3COO]- 493.42623 237.9
[M+Na-2H]- 455.38705 217.4
[M]+ 434.41183 224.4
[M]- 434.41293 224.4
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.