PubChemLite - Chembl227966 (C36H39N3O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)NN(CCC6=CC=CC=C6)CCC7=CC=CC=C7

InChI

InChI=1S/C36H39N3O/c40-35(38-39(17-15-26-9-3-1-4-10-26)18-16-27-11-5-2-6-12-27)34-22-32(31-13-7-8-14-33(31)37-34)36-23-28-19-29(24-36)21-30(20-28)25-36/h1-14,22,28-30H,15-21,23-25H2,(H,38,40)

InChIKey

AJMRGSKRUNIPTG-UHFFFAOYSA-N

Compound name

4-(1-adamantyl)-N',N'-bis(2-phenylethyl)quinoline-2-carbohydrazide

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]+	530.31658	211.3
[M+Na]+	552.29852	206.4
[M-H]-	528.30202	212.7
[M+NH4]+	547.34312	220.4
[M+K]+	568.27246	199.9
[M+H-H2O]+	512.30656	194.0
[M+HCOO]-	574.30750	213.7
[M+CH3COO]-	588.32315	212.5
[M+Na-2H]-	550.28397	218.1
[M]+	529.30875	208.6
[M]-	529.30985	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.31658

211.3

[M+Na]+

552.29852

206.4

[M-H]-

528.30202

212.7

[M+NH4]+

547.34312

220.4

[M+K]+

568.27246

199.9

[M+H-H2O]+

512.30656

194.0

[M+HCOO]-

574.30750

213.7

[M+CH3COO]-

588.32315

212.5

[M+Na-2H]-

550.28397

218.1

[M]+

529.30875

208.6

[M]-

529.30985

208.6

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

Chembl227966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe