PubChemLite - Vocacapsaicin (C26H41N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)N2CCCCC2CNC)OC

InChI

InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+

InChIKey

BXAQOVOOXOHMFY-YRNVUSSQSA-N

Compound name

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(methylaminomethyl)piperidine-1-carboxylate

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]+	460.31698	218.0
[M+Na]+	482.29892	217.1
[M-H]-	458.30242	220.7
[M+NH4]+	477.34352	224.2
[M+K]+	498.27286	213.5
[M+H-H2O]+	442.30696	207.3
[M+HCOO]-	504.30790	233.1
[M+CH3COO]-	518.32355	241.1
[M+Na-2H]-	480.28437	212.6
[M]+	459.30915	218.7
[M]-	459.31025	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.31698

218.0

[M+Na]+

482.29892

217.1

[M-H]-

458.30242

220.7

[M+NH4]+

477.34352

224.2

[M+K]+

498.27286

213.5

[M+H-H2O]+

442.30696

207.3

[M+HCOO]-

504.30790

233.1

[M+CH3COO]-

518.32355

241.1

[M+Na-2H]-

480.28437

212.6

[M]+

459.30915

218.7

[M]-

459.31025

218.7

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

Vocacapsaicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe