CID 5318516

Pellitorine

Structural Information

Molecular Formula

C₁₄H₂₅NO

SMILES

CCCCC/C=C/C=C/C(=O)NCC(C)C

InChI

InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+

InChIKey

MAGQQZHFHJDIRE-BNFZFUHLSA-N

Compound name

(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 48
References: 1591
Patents: 223.19362 Da
Monoisotopic Mass: 4.4
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]+	224.20090	159.9
[M+Na]+	246.18284	163.6
[M-H]-	222.18634	159.0
[M+NH4]+	241.22744	178.1
[M+K]+	262.15678	160.8
[M+H-H2O]+	206.19088	153.9
[M+HCOO]-	268.19182	181.0
[M+CH3COO]-	282.20747	195.1
[M+Na-2H]-	244.16829	160.4
[M]+	223.19307	161.2
[M]-	223.19417	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe