CID 5149140

6-iodonordihydrocapsaicin

Structural Information

Molecular Formula

C₁₇H₂₆INO₃

SMILES

CCCCCCCCC(=O)NCC1=CC(=C(C=C1I)O)OC

InChI

InChI=1S/C17H26INO3/c1-3-4-5-6-7-8-9-17(21)19-12-13-10-16(22-2)15(20)11-14(13)18/h10-11,20H,3-9,12H2,1-2H3,(H,19,21)

InChIKey

AAORACFZMYMFCG-UHFFFAOYSA-N

Compound name

N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 45
Patents: 419.09573 Da
Monoisotopic Mass: 4.8
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]+	420.10301	193.6
[M+Na]+	442.08495	191.4
[M-H]-	418.08845	188.1
[M+NH4]+	437.12955	202.9
[M+K]+	458.05889	193.8
[M+H-H2O]+	402.09299	182.4
[M+HCOO]-	464.09393	209.0
[M+CH3COO]-	478.10958	216.4
[M+Na-2H]-	440.07040	180.7
[M]+	419.09518	194.7
[M]-	419.09628	194.7

Literature stripe

literature stripe

Patent stripe

patents stripe