PubChemLite - 123489-68-9 (C28H38N2O4)

Structural Information

Molecular Formula

SMILES

CC1C[N+](CCO1)(C)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCOC(C4)C)C

InChI

InChI=1S/C28H38N2O4/c1-21-17-29(3,13-15-33-21)19-27(31)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28(32)20-30(4)14-16-34-22(2)18-30/h5-12,21-22H,13-20H2,1-4H3/q+2

InChIKey

ZAIARNDRCMAJJA-UHFFFAOYSA-N

Compound name

2-(2,4-dimethylmorpholin-4-ium-4-yl)-1-[4-[4-[2-(2,4-dimethylmorpholin-4-ium-4-yl)acetyl]phenyl]phenyl]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]+	467.29045	219.0
[M+Na]+	489.27239	220.2
[M-H]-	465.27589	228.2
[M+NH4]+	484.31699	223.8
[M+K]+	505.24633	207.1
[M+H-H2O]+	449.28043	211.3
[M+HCOO]-	511.28137	225.6
[M+CH3COO]-	525.29702	222.0
[M+Na-2H]-	487.25784	221.1
[M]+	466.28262	212.7
[M]-	466.28372	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.29045

219.0

[M+Na]+

489.27239

220.2

[M-H]-

465.27589

228.2

[M+NH4]+

484.31699

223.8

[M+K]+

505.24633

207.1

[M+H-H2O]+

449.28043

211.3

[M+HCOO]-

511.28137

225.6

[M+CH3COO]-

525.29702

222.0

[M+Na-2H]-

487.25784

221.1

[M]+

466.28262

212.7

[M]-

466.28372

212.7

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

123489-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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