CID 102235522

Chembl4762433

Structural Information

Molecular Formula

C₂₅H₄₃NO₃

SMILES

CCCCCCCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C25H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)26-21-22-18-19-23(28-2)24(20-22)29-3/h18-20H,4-17,21H2,1-3H3,(H,26,27)

InChIKey

LVPBNUHMEAUHHS-UHFFFAOYSA-N

Compound name

N-[(3,4-dimethoxyphenyl)methyl]hexadecanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 405.32428 Da
Monoisotopic Mass: 7.9
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]+	406.33156	208.9
[M+Na]+	428.31350	210.2
[M-H]-	404.31700	210.0
[M+NH4]+	423.35810	219.7
[M+K]+	444.28744	205.9
[M+H-H2O]+	388.32154	199.6
[M+HCOO]-	450.32248	228.8
[M+CH3COO]-	464.33813	231.7
[M+Na-2H]-	426.29895	206.2
[M]+	405.32373	217.5
[M]-	405.32483	217.5

Literature stripe

literature stripe

Patent stripe

patents stripe