PubChemLite - Chembl105460 (C33H37N7O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C(=NN=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C33H37N7O4/c1-2-20-38(33(41)44-25-26-13-15-31(16-14-26)40(42)43)30-18-22-37(23-19-30)21-17-29(27-9-5-3-6-10-27)24-39-32(34-35-36-39)28-11-7-4-8-12-28/h2-16,29-30H,1,17-25H2

InChIKey

TZHZQMLZDARCRX-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[3-phenyl-4-(5-phenyltetrazol-1-yl)butyl]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]+	596.29798	237.8
[M+Na]+	618.27992	234.0
[M-H]-	594.28342	246.0
[M+NH4]+	613.32452	232.0
[M+K]+	634.25386	223.7
[M+H-H2O]+	578.28796	224.9
[M+HCOO]-	640.28890	249.3
[M+CH3COO]-	654.30455	254.9
[M+Na-2H]-	616.26537	237.4
[M]+	595.29015	233.1
[M]-	595.29125	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.29798

237.8

[M+Na]+

618.27992

234.0

[M-H]-

594.28342

246.0

[M+NH4]+

613.32452

232.0

[M+K]+

634.25386

223.7

[M+H-H2O]+

578.28796

224.9

[M+HCOO]-

640.28890

249.3

[M+CH3COO]-

654.30455

254.9

[M+Na-2H]-

616.26537

237.4

[M]+

595.29015

233.1

[M]-

595.29125

233.1

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

Chembl105460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe