PubChemLite - Chembl387667 (C35H31N3O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=C7C=CC=CC7=CC8=CC=CC=C86

InChI

InChI=1S/C35H31N3O/c39-34(38-36-21-30-27-9-3-1-7-25(27)16-26-8-2-4-10-28(26)30)33-17-31(29-11-5-6-12-32(29)37-33)35-18-22-13-23(19-35)15-24(14-22)20-35/h1-12,16-17,21-24H,13-15,18-20H2,(H,38,39)/b36-21+

InChIKey

IJXRWFOIJGUZOA-QLQYKETESA-N

Compound name

4-(1-adamantyl)-N-[(E)-anthracen-9-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]+	510.25398	197.7
[M+Na]+	532.23592	196.5
[M-H]-	508.23942	199.0
[M+NH4]+	527.28052	209.2
[M+K]+	548.20986	188.7
[M+H-H2O]+	492.24396	178.9
[M+HCOO]-	554.24490	200.4
[M+CH3COO]-	568.26055	200.2
[M+Na-2H]-	530.22137	207.7
[M]+	509.24615	195.7
[M]-	509.24725	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.25398

197.7

[M+Na]+

532.23592

196.5

[M-H]-

508.23942

199.0

[M+NH4]+

527.28052

209.2

[M+K]+

548.20986

188.7

[M+H-H2O]+

492.24396

178.9

[M+HCOO]-

554.24490

200.4

[M+CH3COO]-

568.26055

200.2

[M+Na-2H]-

530.22137

207.7

[M]+

509.24615

195.7

[M]-

509.24725

195.7

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

Chembl387667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe