PubChemLite - Chembl1172037 (C34H43N3O6)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C34H43N3O6/c1-2-16-37(33(39)41-22-25-12-13-30-31(19-25)43-24-42-30)29-14-17-35(18-15-29)20-28-21-36(32(38)26-8-6-7-9-26)23-34(28,40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1

InChIKey

TYKUXRCFHITKJA-GVYVVWIYSA-N

Compound name

1,3-benzodioxol-5-ylmethyl 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]+	590.32248	236.8
[M+Na]+	612.30442	233.6
[M-H]-	588.30792	249.6
[M+NH4]+	607.34902	240.1
[M+K]+	628.27836	232.6
[M+H-H2O]+	572.31246	227.7
[M+HCOO]-	634.31340	243.9
[M+CH3COO]-	648.32905	240.1
[M+Na-2H]-	610.28987	225.5
[M]+	589.31465	232.6
[M]-	589.31575	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.32248

236.8

[M+Na]+

612.30442

233.6

[M-H]-

588.30792

249.6

[M+NH4]+

607.34902

240.1

[M+K]+

628.27836

232.6

[M+H-H2O]+

572.31246

227.7

[M+HCOO]-

634.31340

243.9

[M+CH3COO]-

648.32905

240.1

[M+Na-2H]-

610.28987

225.5

[M]+

589.31465

232.6

[M]-

589.31575

232.6

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

Chembl1172037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe