PubChemLite - Chembl322439 (C29H34N6O6)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=C(N=C2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C29H34N6O6/c1-2-15-33(29(36)41-21-23-8-10-27(11-9-23)34(37)38)26-13-17-31(18-14-26)16-12-25(24-6-4-3-5-7-24)19-32-20-28(30-22-32)35(39)40/h2-11,20,22,25-26H,1,12-19,21H2

InChIKey

APUITEDEUGQVAF-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[4-(4-nitroimidazol-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]+	563.26125	232.4
[M+Na]+	585.24319	227.1
[M-H]-	561.24669	240.1
[M+NH4]+	580.28779	230.1
[M+K]+	601.21713	215.4
[M+H-H2O]+	545.25123	226.6
[M+HCOO]-	607.25217	247.3
[M+CH3COO]-	621.26782	243.1
[M+Na-2H]-	583.22864	233.8
[M]+	562.25342	226.5
[M]-	562.25452	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.26125

232.4

[M+Na]+

585.24319

227.1

[M-H]-

561.24669

240.1

[M+NH4]+

580.28779

230.1

[M+K]+

601.21713

215.4

[M+H-H2O]+

545.25123

226.6

[M+HCOO]-

607.25217

247.3

[M+CH3COO]-

621.26782

243.1

[M+Na-2H]-

583.22864

233.8

[M]+

562.25342

226.5

[M]-

562.25452

226.5

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

Chembl322439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe