PubChemLite - 2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (C32H32N2O5)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=C(C=C1)OC)N(CC2=CC=CC=C2)CC(=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C32H32N2O5/c1-24(19-25-13-16-29(38-2)17-14-25)33(21-26-9-5-3-6-10-26)22-31(35)28-15-18-32(30(20-28)34(36)37)39-23-27-11-7-4-8-12-27/h3-18,20,24H,19,21-23H2,1-2H3

InChIKey

GYWPAIAUFMGISM-UHFFFAOYSA-N

Compound name

2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

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]+	525.23842	232.2
[M+Na]+	547.22036	231.1
[M-H]-	523.22386	243.7
[M+NH4]+	542.26496	234.8
[M+K]+	563.19430	223.4
[M+H-H2O]+	507.22840	222.5
[M+HCOO]-	569.22934	252.8
[M+CH3COO]-	583.24499	246.8
[M+Na-2H]-	545.20581	232.0
[M]+	524.23059	233.5
[M]-	524.23169	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.23842

232.2

[M+Na]+

547.22036

231.1

[M-H]-

523.22386

243.7

[M+NH4]+

542.26496

234.8

[M+K]+

563.19430

223.4

[M+H-H2O]+

507.22840

222.5

[M+HCOO]-

569.22934

252.8

[M+CH3COO]-

583.24499

246.8

[M+Na-2H]-

545.20581

232.0

[M]+

524.23059

233.5

[M]-

524.23169

233.5

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

2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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