PubChemLite - Brn 0866359 (C26H38N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)NCCCN2CCN(CC2)CCCNC(=O)NC3=CC=CC=C3C

InChI

InChI=1S/C26H38N6O2/c1-21-9-3-5-11-23(21)29-25(33)27-13-7-15-31-17-19-32(20-18-31)16-8-14-28-26(34)30-24-12-6-4-10-22(24)2/h3-6,9-12H,7-8,13-20H2,1-2H3,(H2,27,29,33)(H2,28,30,34)

InChIKey

KMYNSWAAEHUPMC-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)-3-[3-[4-[3-[(2-methylphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea

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]+	467.31291	214.8
[M+Na]+	489.29485	213.5
[M-H]-	465.29835	219.7
[M+NH4]+	484.33945	218.3
[M+K]+	505.26879	208.2
[M+H-H2O]+	449.30289	201.9
[M+HCOO]-	511.30383	232.4
[M+CH3COO]-	525.31948	245.9
[M+Na-2H]-	487.28030	214.9
[M]+	466.30508	210.5
[M]-	466.30618	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31291

214.8

[M+Na]+

489.29485

213.5

[M-H]-

465.29835

219.7

[M+NH4]+

484.33945

218.3

[M+K]+

505.26879

208.2

[M+H-H2O]+

449.30289

201.9

[M+HCOO]-

511.30383

232.4

[M+CH3COO]-

525.31948

245.9

[M+Na-2H]-

487.28030

214.9

[M]+

466.30508

210.5

[M]-

466.30618

210.5

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

Brn 0866359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe