Dtxsid501365674 (C26H28N4O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC=C2)OCC(=O)NC3=CC=CC(=C3)C4=NN=C(C=C4)N5CCOCC5)C

InChI

InChI=1S/C26H28N4O4/c1-26(2)16-19-6-4-8-22(25(19)34-26)33-17-24(31)27-20-7-3-5-18(15-20)21-9-10-23(29-28-21)30-11-13-32-14-12-30/h3-10,15H,11-14,16-17H2,1-2H3,(H,27,31)

InChIKey

UNDVROGSLBTDGD-UHFFFAOYSA-N

Compound name

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(6-morpholin-4-ylpyridazin-3-yl)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]+	461.218336	211.5
[M+Na]+	483.200278	215.9
[M-H]-	459.203784	221.4
[M+NH4]+	478.244883	216.1
[M+K]+	499.174218	212.9
[M+H-H2O]+	443.208320	198.2
[M+HCOO]-	505.209261	223.7
[M+CH3COO]-	519.224911	218.2
[M+Na-2H]-	481.185726	212.2
[M]+	460.21051142	211.0
[M]-	460.21160858	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.218336

211.5

[M+Na]+

483.200278

215.9

[M-H]-

459.203784

221.4

[M+NH4]+

478.244883

216.1

[M+K]+

499.174218

212.9

[M+H-H2O]+

443.208320

198.2

[M+HCOO]-

505.209261

223.7

[M+CH3COO]-

519.224911

218.2

[M+Na-2H]-

481.185726

212.2

[M]+

460.21051142

211.0

[M]-

460.21160858

211.0

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

Dtxsid501365674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe