PubChemLite - Jm5b01461, compound 31 (C22H17ClN4O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H17ClN4O6/c23-18-13-17(27(32)33)10-11-19(18)24-22(29)20(12-14-4-2-1-3-5-14)25-21(28)15-6-8-16(9-7-15)26(30)31/h1-11,13,20H,12H2,(H,24,29)(H,25,28)/t20-/m0/s1

InChIKey

SMBFRPGYZZBJJN-FQEVSTJZSA-N

Compound name

N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]-4-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]+	469.09093	206.9
[M+Na]+	491.07287	206.5
[M-H]-	467.07637	214.5
[M+NH4]+	486.11747	211.2
[M+K]+	507.04681	194.6
[M+H-H2O]+	451.08091	205.5
[M+HCOO]-	513.08185	225.4
[M+CH3COO]-	527.09750	224.3
[M+Na-2H]-	489.05832	210.9
[M]+	468.08310	204.5
[M]-	468.08420	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09093

206.9

[M+Na]+

491.07287

206.5

[M-H]-

467.07637

214.5

[M+NH4]+

486.11747

211.2

[M+K]+

507.04681

194.6

[M+H-H2O]+

451.08091

205.5

[M+HCOO]-

513.08185

225.4

[M+CH3COO]-

527.09750

224.3

[M+Na-2H]-

489.05832

210.9

[M]+

468.08310

204.5

[M]-

468.08420

204.5

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

Jm5b01461, compound 31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe