CID 1548943

Capsaicin

Structural Information

Molecular Formula

C₁₈H₂₇NO₃

SMILES

CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

InChIKey

YKPUWZUDDOIDPM-SOFGYWHQSA-N

Compound name

(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 11827
References: 85210
Patents: 305.1991 Da
Monoisotopic Mass: 3.6
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]+	306.20638	177.0
[M+Na]+	328.18832	181.1
[M-H]-	304.19182	178.4
[M+NH4]+	323.23292	191.2
[M+K]+	344.16226	177.6
[M+H-H2O]+	288.19636	169.7
[M+HCOO]-	350.19730	197.1
[M+CH3COO]-	364.21295	207.9
[M+Na-2H]-	326.17377	176.3
[M]+	305.19855	179.8
[M]-	305.19965	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe