PubChemLite - Chembl466173 (C32H29Cl2N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H29Cl2N3O2/c1-36-18-22(17-20-8-12-23(33)13-9-20)29(38)31(19-36)28(21-10-14-24(34)15-11-21)27-7-4-16-37(27)32(31)25-5-2-3-6-26(25)35-30(32)39/h2-3,5-6,8-15,17,27-28H,4,7,16,18-19H2,1H3,(H,35,39)/b22-17+/t27-,28-,31-,32-/m0/s1

InChIKey

IBILHHFHRZSQRD-BBDZAIBCSA-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]+	558.17098	241.1
[M+Na]+	580.15292	250.3
[M-H]-	556.15642	250.8
[M+NH4]+	575.19752	253.5
[M+K]+	596.12686	238.7
[M+H-H2O]+	540.16096	228.8
[M+HCOO]-	602.16190	240.6
[M+CH3COO]-	616.17755	246.1
[M+Na-2H]-	578.13837	229.9
[M]+	557.16315	238.0
[M]-	557.16425	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.17098

241.1

[M+Na]+

580.15292

250.3

[M-H]-

556.15642

250.8

[M+NH4]+

575.19752

253.5

[M+K]+

596.12686

238.7

[M+H-H2O]+

540.16096

228.8

[M+HCOO]-

602.16190

240.6

[M+CH3COO]-

616.17755

246.1

[M+Na-2H]-

578.13837

229.9

[M]+

557.16315

238.0

[M]-

557.16425

238.0

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

Chembl466173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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