PubChemLite - Capsaicin palmitate (C34H57NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC

InChI

InChI=1S/C34H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-24-34(37)39-31-26-25-30(27-32(31)38-4)28-35-33(36)23-20-18-17-19-22-29(2)3/h19,22,25-27,29H,5-18,20-21,23-24,28H2,1-4H3,(H,35,36)/b22-19+

InChIKey

IJEHGTSZGMRMKC-ZBJSNUHESA-N

Compound name

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] hexadecanoate

Related CIDs

2D Structure

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]+	544.43608	249.5
[M+Na]+	566.41802	246.9
[M-H]-	542.42152	248.9
[M+NH4]+	561.46262	242.0
[M+K]+	582.39196	241.2
[M+H-H2O]+	526.42606	238.9
[M+HCOO]-	588.42700	247.5
[M+CH3COO]-	602.44265	258.4
[M+Na-2H]-	564.40347	239.9
[M]+	543.42825	259.8
[M]-	543.42935	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.43608

249.5

[M+Na]+

566.41802

246.9

[M-H]-

542.42152

248.9

[M+NH4]+

561.46262

242.0

[M+K]+

582.39196

241.2

[M+H-H2O]+

526.42606

238.9

[M+HCOO]-

588.42700

247.5

[M+CH3COO]-

602.44265

258.4

[M+Na-2H]-

564.40347

239.9

[M]+

543.42825

259.8

[M]-

543.42935

259.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Capsaicin palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe