PubChemLite - N-[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide (C24H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1

InChIKey

NBBWJEWPUKPHPZ-QFIPXVFZSA-N

Compound name

N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]-4-(dimethylamino)benzamide

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]+	467.14806	210.6
[M+Na]+	489.13000	211.7
[M-H]-	465.13350	220.2
[M+NH4]+	484.17460	217.1
[M+K]+	505.10394	204.0
[M+H-H2O]+	449.13804	204.8
[M+HCOO]-	511.13898	230.2
[M+CH3COO]-	525.15463	237.5
[M+Na-2H]-	487.11545	211.9
[M]+	466.14023	211.4
[M]-	466.14133	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14806

210.6

[M+Na]+

489.13000

211.7

[M-H]-

465.13350

220.2

[M+NH4]+

484.17460

217.1

[M+K]+

505.10394

204.0

[M+H-H2O]+

449.13804

204.8

[M+HCOO]-

511.13898

230.2

[M+CH3COO]-

525.15463

237.5

[M+Na-2H]-

487.11545

211.9

[M]+

466.14023

211.4

[M]-

466.14133

211.4

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

N-[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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