PubChemLite - Schembl549201 (C28H36N4O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=O)NCCCN(C)C

InChI

InChI=1S/C28H36N4O3/c1-31(2)19-5-17-29-27(33)23-11-7-21(8-12-23)25-15-16-26(35-25)22-9-13-24(14-10-22)28(34)30-18-6-20-32(3)4/h7-16H,5-6,17-20H2,1-4H3,(H,29,33)(H,30,34)

InChIKey

SZWMHCKVNFIEBK-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-4-[5-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]furan-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]+	477.28603	225.2
[M+Na]+	499.26797	225.7
[M-H]-	475.27147	237.1
[M+NH4]+	494.31257	232.6
[M+K]+	515.24191	224.4
[M+H-H2O]+	459.27601	213.6
[M+HCOO]-	521.27695	249.6
[M+CH3COO]-	535.29260	254.7
[M+Na-2H]-	497.25342	222.4
[M]+	476.27820	230.0
[M]-	476.27930	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.28603

225.2

[M+Na]+

499.26797

225.7

[M-H]-

475.27147

237.1

[M+NH4]+

494.31257

232.6

[M+K]+

515.24191

224.4

[M+H-H2O]+

459.27601

213.6

[M+HCOO]-

521.27695

249.6

[M+CH3COO]-

535.29260

254.7

[M+Na-2H]-

497.25342

222.4

[M]+

476.27820

230.0

[M]-

476.27930

230.0

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

Schembl549201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe