PubChemLite - Chembl227385 (C34H31N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H31N3O3/c38-31(36-37(32(39)25-9-3-1-4-10-25)33(40)26-11-5-2-6-12-26)30-18-28(27-13-7-8-14-29(27)35-30)34-19-22-15-23(20-34)17-24(16-22)21-34/h1-14,18,22-24H,15-17,19-21H2,(H,36,38)

InChIKey

XTZARMDKHYBDAM-UHFFFAOYSA-N

Compound name

4-(1-adamantyl)-N',N'-dibenzoylquinoline-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]+	530.24388	206.8
[M+Na]+	552.22582	202.2
[M-H]-	528.22932	208.7
[M+NH4]+	547.27042	215.6
[M+K]+	568.19976	198.2
[M+H-H2O]+	512.23386	191.0
[M+HCOO]-	574.23480	208.5
[M+CH3COO]-	588.25045	208.5
[M+Na-2H]-	550.21127	213.8
[M]+	529.23605	204.1
[M]-	529.23715	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24388

206.8

[M+Na]+

552.22582

202.2

[M-H]-

528.22932

208.7

[M+NH4]+

547.27042

215.6

[M+K]+

568.19976

198.2

[M+H-H2O]+

512.23386

191.0

[M+HCOO]-

574.23480

208.5

[M+CH3COO]-

588.25045

208.5

[M+Na-2H]-

550.21127

213.8

[M]+

529.23605

204.1

[M]-

529.23715

204.1

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

Chembl227385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe