PubChemLite - Chembl375912 (C30H28N4O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=NC7=CC=CC=C67

InChI

InChI=1S/C30H28N4O/c35-29(34-32-18-22-9-10-31-26-7-3-1-5-23(22)26)28-14-25(24-6-2-4-8-27(24)33-28)30-15-19-11-20(16-30)13-21(12-19)17-30/h1-10,14,18-21H,11-13,15-17H2,(H,34,35)/b32-18+

InChIKey

VZBWMMXOJWUTEV-KCSSXMTESA-N

Compound name

4-(1-adamantyl)-N-[(E)-quinolin-4-ylmethylideneamino]quinoline-2-carboxamide

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]+	461.23360	190.8
[M+Na]+	483.21554	190.8
[M-H]-	459.21904	190.9
[M+NH4]+	478.26014	203.0
[M+K]+	499.18948	183.7
[M+H-H2O]+	443.22358	173.7
[M+HCOO]-	505.22452	195.0
[M+CH3COO]-	519.24017	194.4
[M+Na-2H]-	481.20099	202.4
[M]+	460.22577	189.9
[M]-	460.22687	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.23360

190.8

[M+Na]+

483.21554

190.8

[M-H]-

459.21904

190.9

[M+NH4]+

478.26014

203.0

[M+K]+

499.18948

183.7

[M+H-H2O]+

443.22358

173.7

[M+HCOO]-

505.22452

195.0

[M+CH3COO]-

519.24017

194.4

[M+Na-2H]-

481.20099

202.4

[M]+

460.22577

189.9

[M]-

460.22687

189.9

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

Chembl375912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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