PubChemLite - Chembl257510 (C20H21ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H21ClN4O4/c21-16-6-4-14(5-7-16)12-24-9-8-17(13-24)23-19(26)11-22-20(27)15-2-1-3-18(10-15)25(28)29/h1-7,10,17H,8-9,11-13H2,(H,22,27)(H,23,26)/t17-/m1/s1

InChIKey

LHKSOGKNOXWLED-QGZVFWFLSA-N

Compound name

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-nitrobenzamide

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]+	417.13240	197.2
[M+Na]+	439.11434	199.0
[M-H]-	415.11784	204.6
[M+NH4]+	434.15894	206.1
[M+K]+	455.08828	190.0
[M+H-H2O]+	399.12238	192.2
[M+HCOO]-	461.12332	214.5
[M+CH3COO]-	475.13897	219.9
[M+Na-2H]-	437.09979	198.3
[M]+	416.12457	194.9
[M]-	416.12567	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.13240

197.2

[M+Na]+

439.11434

199.0

[M-H]-

415.11784

204.6

[M+NH4]+

434.15894

206.1

[M+K]+

455.08828

190.0

[M+H-H2O]+

399.12238

192.2

[M+HCOO]-

461.12332

214.5

[M+CH3COO]-

475.13897

219.9

[M+Na-2H]-

437.09979

198.3

[M]+

416.12457

194.9

[M]-

416.12567

194.9

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

Chembl257510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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