PubChemLite - Chembl1172036 (C34H45N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)COC(=O)N(CC=C)C2CCN(CC2)C[C@H]3CN(C[C@@]3(C4=CC=CC=C4)O)C(=O)C5CCCC5

InChI

InChI=1S/C34H45N3O5/c1-3-19-37(33(39)42-24-26-13-15-31(41-2)16-14-26)30-17-20-35(21-18-30)22-29-23-36(32(38)27-9-7-8-10-27)25-34(29,40)28-11-5-4-6-12-28/h3-6,11-16,27,29-30,40H,1,7-10,17-25H2,2H3/t29-,34-/m0/s1

InChIKey

HSTRPZBEJNYABI-DODOAAEWSA-N

Compound name

(4-methoxyphenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	576.34322	238.9
[M+Na]+	598.32516	235.5
[M-H]-	574.32866	249.3
[M+NH4]+	593.36976	242.8
[M+K]+	614.29910	231.7
[M+H-H2O]+	558.33320	226.9
[M+HCOO]-	620.33414	248.6
[M+CH3COO]-	634.34979	254.3
[M+Na-2H]-	596.31061	228.1
[M]+	575.33539	233.6
[M]-	575.33649	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.34322

238.9

[M+Na]+

598.32516

235.5

[M-H]-

574.32866

249.3

[M+NH4]+

593.36976

242.8

[M+K]+

614.29910

231.7

[M+H-H2O]+

558.33320

226.9

[M+HCOO]-

620.33414

248.6

[M+CH3COO]-

634.34979

254.3

[M+Na-2H]-

596.31061

228.1

[M]+

575.33539

233.6

[M]-

575.33649

233.6

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

Chembl1172036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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