PubChemLite - Chembl467838 (C30H25Cl4N3O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=C(C=C(C=C5)Cl)Cl)/C2=O)C)C6=C(C=C(C=C6)Cl)Cl

InChI

InChI=1S/C30H25Cl4N3O2/c1-36-14-18(11-17-7-8-19(31)12-24(17)33)27(38)29(16-36)23(21-10-9-20(32)13-25(21)34)15-37(2)30(29)22-5-3-4-6-26(22)35-28(30)39/h3-13,23H,14-16H2,1-2H3,(H,35,39)/b18-11+/t23-,29+,30+/m1/s1

InChIKey

XBOUVPFQOBBKNS-XNTUJWMESA-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]+	600.07735	240.6
[M+Na]+	622.05929	251.2
[M-H]-	598.06279	246.4
[M+NH4]+	617.10389	249.3
[M+K]+	638.03323	241.1
[M+H-H2O]+	582.06733	228.7
[M+HCOO]-	644.06827	231.3
[M+CH3COO]-	658.08392	244.4
[M+Na-2H]-	620.04474	229.8
[M]+	599.06952	239.3
[M]-	599.07062	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.07735

240.6

[M+Na]+

622.05929

251.2

[M-H]-

598.06279

246.4

[M+NH4]+

617.10389

249.3

[M+K]+

638.03323

241.1

[M+H-H2O]+

582.06733

228.7

[M+HCOO]-

644.06827

231.3

[M+CH3COO]-

658.08392

244.4

[M+Na-2H]-

620.04474

229.8

[M]+

599.06952

239.3

[M]-

599.07062

239.3

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

Chembl467838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe