PubChemLite - Jm5b01461, compound 33 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N4O4/c1-27(2)20-12-8-18(9-13-20)23(29)26-22(16-17-6-4-3-5-7-17)24(30)25-19-10-14-21(15-11-19)28(31)32/h3-15,22H,16H2,1-2H3,(H,25,30)(H,26,29)/t22-/m0/s1

InChIKey

IWQFYHUNPNJZET-QFIPXVFZSA-N

Compound name

4-(dimethylamino)-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]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]+	433.18703	201.8
[M+Na]+	455.16897	201.4
[M-H]-	431.17247	211.3
[M+NH4]+	450.21357	208.4
[M+K]+	471.14291	195.0
[M+H-H2O]+	415.17701	194.7
[M+HCOO]-	477.17795	225.8
[M+CH3COO]-	491.19360	232.9
[M+Na-2H]-	453.15442	204.5
[M]+	432.17920	199.3
[M]-	432.18030	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

201.8

[M+Na]+

455.16897

201.4

[M-H]-

431.17247

211.3

[M+NH4]+

450.21357

208.4

[M+K]+

471.14291

195.0

[M+H-H2O]+

415.17701

194.7

[M+HCOO]-

477.17795

225.8

[M+CH3COO]-

491.19360

232.9

[M+Na-2H]-

453.15442

204.5

[M]+

432.17920

199.3

[M]-

432.18030

199.3

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

Jm5b01461, compound 33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe