PubChemLite - Chembl106803 (C33H37N5O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=NC3=CC=CC=C32)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2

InChIKey

YQWSBFBPYMXNID-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl 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]+	568.29183	236.7
[M+Na]+	590.27377	234.1
[M-H]-	566.27727	245.2
[M+NH4]+	585.31837	236.1
[M+K]+	606.24771	224.2
[M+H-H2O]+	550.28181	225.8
[M+HCOO]-	612.28275	250.8
[M+CH3COO]-	626.29840	251.4
[M+Na-2H]-	588.25922	236.5
[M]+	567.28400	234.1
[M]-	567.28510	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.29183

236.7

[M+Na]+

590.27377

234.1

[M-H]-

566.27727

245.2

[M+NH4]+

585.31837

236.1

[M+K]+

606.24771

224.2

[M+H-H2O]+

550.28181

225.8

[M+HCOO]-

612.28275

250.8

[M+CH3COO]-

626.29840

251.4

[M+Na-2H]-

588.25922

236.5

[M]+

567.28400

234.1

[M]-

567.28510

234.1

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

Chembl106803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe