PubChemLite - Chembl4525796 (C35H38Cl2N8O5)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC(C=O)OC(CN5C=NC=N5)(C6=C(C=C(C=C6)Cl)Cl)O

InChI

InChI=1S/C35H38Cl2N8O5/c1-3-25(2)45-34(47)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)49-20-31(19-46)50-35(48,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18-19,22-25,31,48H,3,14-17,20-21H2,1-2H3

InChIKey

UGNSXICMOQFEIR-UHFFFAOYSA-N

Compound name

3-[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]-2-[1-(2,4-dichlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethoxy]propanal

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]+	721.24148	250.6
[M+Na]+	743.22342	253.8
[M-H]-	719.22692	258.1
[M+NH4]+	738.26802	240.6
[M+K]+	759.19736	246.6
[M+H-H2O]+	703.23146	233.6
[M+HCOO]-	765.23240	246.5
[M+CH3COO]-	779.24805	251.4
[M+Na-2H]-	741.20887	243.8
[M]+	720.23365	255.8
[M]-	720.23475	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.24148

250.6

[M+Na]+

743.22342

253.8

[M-H]-

719.22692

258.1

[M+NH4]+

738.26802

240.6

[M+K]+

759.19736

246.6

[M+H-H2O]+

703.23146

233.6

[M+HCOO]-

765.23240

246.5

[M+CH3COO]-

779.24805

251.4

[M+Na-2H]-

741.20887

243.8

[M]+

720.23365

255.8

[M]-

720.23475

255.8

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

Chembl4525796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe