PubChemLite - Chembl104474 (C33H38N4O2)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=NC3=CC=CC=C32)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H38N4O2/c1-2-20-37(33(38)39-25-27-11-5-3-6-12-27)30-18-22-35(23-19-30)21-17-29(28-13-7-4-8-14-28)24-36-26-34-31-15-9-10-16-32(31)36/h2-16,26,29-30H,1,17-25H2

InChIKey

LMLXAFRSRSRFFX-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-(benzimidazol-1-yl)-3-phenylbutyl]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]+	523.30678	230.0
[M+Na]+	545.28872	229.8
[M-H]-	521.29222	238.2
[M+NH4]+	540.33332	232.5
[M+K]+	561.26266	222.6
[M+H-H2O]+	505.29676	214.9
[M+HCOO]-	567.29770	243.6
[M+CH3COO]-	581.31335	234.0
[M+Na-2H]-	543.27417	227.2
[M]+	522.29895	228.8
[M]-	522.30005	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.30678

230.0

[M+Na]+

545.28872

229.8

[M-H]-

521.29222

238.2

[M+NH4]+

540.33332

232.5

[M+K]+

561.26266

222.6

[M+H-H2O]+

505.29676

214.9

[M+HCOO]-

567.29770

243.6

[M+CH3COO]-

581.31335

234.0

[M+Na-2H]-

543.27417

227.2

[M]+

522.29895

228.8

[M]-

522.30005

228.8

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

Chembl104474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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