2-naphthalenecarboxamide, 4-amino-n-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy- (C31H42N2O3)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)N)O)C(C)(C)CC

InChI

InChI=1S/C31H42N2O3/c1-7-30(3,4)21-15-16-27(25(19-21)31(5,6)8-2)36-18-12-11-17-33-29(35)24-20-26(32)22-13-9-10-14-23(22)28(24)34/h9-10,13-16,19-20,34H,7-8,11-12,17-18,32H2,1-6H3,(H,33,35)

InChIKey

LQPYPLBCZNOKKA-UHFFFAOYSA-N

Compound name

4-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-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]+	491.326826	228.5
[M+Na]+	513.308768	231.3
[M-H]-	489.312274	233.0
[M+NH4]+	508.353373	235.5
[M+K]+	529.282708	226.0
[M+H-H2O]+	473.316810	219.1
[M+HCOO]-	535.317751	242.7
[M+CH3COO]-	549.333401	250.0
[M+Na-2H]-	511.294216	227.8
[M]+	490.31900142	231.5
[M]-	490.32009858	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.326826

228.5

[M+Na]+

513.308768

231.3

[M-H]-

489.312274

233.0

[M+NH4]+

508.353373

235.5

[M+K]+

529.282708

226.0

[M+H-H2O]+

473.316810

219.1

[M+HCOO]-

535.317751

242.7

[M+CH3COO]-

549.333401

250.0

[M+Na-2H]-

511.294216

227.8

[M]+

490.31900142

231.5

[M]-

490.32009858

231.5

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

2-naphthalenecarboxamide, 4-amino-n-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe