CID 15463583

Erucoylacetone

Structural Information

Molecular Formula

C₂₅H₄₆O₂

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)CC(=O)C

InChI

InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-

InChIKey

MDFRVEWZNNVTRI-KHPPLWFESA-N

Compound name

(Z)-pentacos-16-ene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.3498 Da
Monoisotopic Mass: 9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.35708	207.5
[M+Na]+	401.33902	207.4
[M-H]-	377.34252	204.4
[M+NH4]+	396.38362	219.5
[M+K]+	417.31296	202.2
[M+H-H2O]+	361.34706	199.7
[M+HCOO]-	423.34800	224.1
[M+CH3COO]-	437.36365	226.3
[M+Na-2H]-	399.32447	202.1
[M]+	378.34925	215.5
[M]-	378.35035	215.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe