PubChemLite - Chembl227630 (C33H34N4O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C2=CC=CC=C21)/C=N/NC(=O)C3=NC4=CC=CC=C4C(=C3)C56CC7CC(C5)CC(C7)C6

InChI

InChI=1S/C33H34N4O/c1-37(2)31-12-11-24(25-7-3-4-8-26(25)31)20-34-36-32(38)30-16-28(27-9-5-6-10-29(27)35-30)33-17-21-13-22(18-33)15-23(14-21)19-33/h3-12,16,20-23H,13-15,17-19H2,1-2H3,(H,36,38)/b34-20+

InChIKey

OHWBUXURVPBENB-QXUDOOCXSA-N

Compound name

4-(1-adamantyl)-N-[(E)-[4-(dimethylamino)naphthalen-1-yl]methylideneamino]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]+	503.28053	203.5
[M+Na]+	525.26247	201.9
[M-H]-	501.26597	205.2
[M+NH4]+	520.30707	215.6
[M+K]+	541.23641	196.3
[M+H-H2O]+	485.27051	186.8
[M+HCOO]-	547.27145	208.7
[M+CH3COO]-	561.28710	206.5
[M+Na-2H]-	523.24792	212.8
[M]+	502.27270	203.5
[M]-	502.27380	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.28053

203.5

[M+Na]+

525.26247

201.9

[M-H]-

501.26597

205.2

[M+NH4]+

520.30707

215.6

[M+K]+

541.23641

196.3

[M+H-H2O]+

485.27051

186.8

[M+HCOO]-

547.27145

208.7

[M+CH3COO]-

561.28710

206.5

[M+Na-2H]-

523.24792

212.8

[M]+

502.27270

203.5

[M]-

502.27380

203.5

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

Chembl227630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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