PubChemLite - Schembl12167622 (C26H36N6O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)CN4CCN(CC4)C

InChI

InChI=1S/C26H36N6O3/c1-29-11-15-31(16-12-29)19-25(33)27-21-3-7-23(8-4-21)35-24-9-5-22(6-10-24)28-26(34)20-32-17-13-30(2)14-18-32/h3-10H,11-20H2,1-2H3,(H,27,33)(H,28,34)

InChIKey

XUWXLGAUFFSPSY-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)-N-[4-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]phenyl]acetamide

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]+	481.29216	217.8
[M+Na]+	503.27410	216.8
[M-H]-	479.27760	222.6
[M+NH4]+	498.31870	217.6
[M+K]+	519.24804	211.2
[M+H-H2O]+	463.28214	203.0
[M+HCOO]-	525.28308	227.4
[M+CH3COO]-	539.29873	242.8
[M+Na-2H]-	501.25955	215.6
[M]+	480.28433	210.7
[M]-	480.28543	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.29216

217.8

[M+Na]+

503.27410

216.8

[M-H]-

479.27760

222.6

[M+NH4]+

498.31870

217.6

[M+K]+

519.24804

211.2

[M+H-H2O]+

463.28214

203.0

[M+HCOO]-

525.28308

227.4

[M+CH3COO]-

539.29873

242.8

[M+Na-2H]-

501.25955

215.6

[M]+

480.28433

210.7

[M]-

480.28543

210.7

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

Schembl12167622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe