PubChemLite - Schembl9663722 (C35H36Cl2N8O5)

Structural Information

Molecular Formula

SMILES

CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3

InChIKey

GZEZATDDANETAV-UHFFFAOYSA-N

Compound name

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one

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]+	719.22585	247.0
[M+Na]+	741.20779	252.0
[M-H]-	717.21129	260.0
[M+NH4]+	736.25239	238.7
[M+K]+	757.18173	247.8
[M+H-H2O]+	701.21583	230.5
[M+HCOO]-	763.21677	243.7
[M+CH3COO]-	777.23242	249.4
[M+Na-2H]-	739.19324	234.4
[M]+	718.21802	252.2
[M]-	718.21912	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.22585

247.0

[M+Na]+

741.20779

252.0

[M-H]-

717.21129

260.0

[M+NH4]+

736.25239

238.7

[M+K]+

757.18173

247.8

[M+H-H2O]+

701.21583

230.5

[M+HCOO]-

763.21677

243.7

[M+CH3COO]-

777.23242

249.4

[M+Na-2H]-

739.19324

234.4

[M]+

718.21802

252.2

[M]-

718.21912

252.2

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

Schembl9663722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe