PubChemLite - Chembl449694 (C32H27Cl4N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C32H27Cl4N3O2/c1-38-16-19(13-18-8-9-20(33)14-24(18)35)29(40)31(17-38)28(22-11-10-21(34)15-25(22)36)27-7-4-12-39(27)32(31)23-5-2-3-6-26(23)37-30(32)41/h2-3,5-6,8-11,13-15,27-28H,4,7,12,16-17H2,1H3,(H,37,41)/b19-13+/t27-,28-,31-,32-/m0/s1

InChIKey

UPFPBFRLLWJJCT-BGHRTYBESA-N

Compound name

None

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]+	626.09303	250.6
[M+Na]+	648.07497	260.6
[M-H]-	624.07847	257.3
[M+NH4]+	643.11957	260.6
[M+K]+	664.04891	250.2
[M+H-H2O]+	608.08301	238.7
[M+HCOO]-	670.08395	240.1
[M+CH3COO]-	684.09960	253.7
[M+Na-2H]-	646.06042	236.8
[M]+	625.08520	248.6
[M]-	625.08630	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.09303

250.6

[M+Na]+

648.07497

260.6

[M-H]-

624.07847

257.3

[M+NH4]+

643.11957

260.6

[M+K]+

664.04891

250.2

[M+H-H2O]+

608.08301

238.7

[M+HCOO]-

670.08395

240.1

[M+CH3COO]-

684.09960

253.7

[M+Na-2H]-

646.06042

236.8

[M]+

625.08520

248.6

[M]-

625.08630

248.6

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

Chembl449694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe