CID 636555

Neopellitorine a

Structural Information

Molecular Formula

C₁₅H₁₉NO

SMILES

CC#CC#CC/C=C/C=C/C(=O)NCC(C)C

InChI

InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+

InChIKey

LFYBJVLJNNOYNG-HULFFUFUSA-N

Compound name

(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.14667 Da
Monoisotopic Mass: 3.4
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]+	230.153946	165.9
[M+Na]+	252.135888	173.5
[M-H]-	228.139394	166.2
[M+NH4]+	247.180493	177.6
[M+K]+	268.109828	169.2
[M+H-H2O]+	212.143930	151.9
[M+HCOO]-	274.144871	174.2
[M+CH3COO]-	288.160521	216.0
[M+Na-2H]-	250.121336	164.2
[M]+	229.14612142	157.7
[M]-	229.14721858	157.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.