PubChemLite - 2-naphthalenecarboxamide, n-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-4-(4-nitrophenoxy)- (C37H44N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)[N+](=O)[O-])O)C(C)(C)CC

InChI

InChI=1S/C37H44N2O6/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)44-22-12-11-21-38-35(41)30-24-33(28-13-9-10-14-29(28)34(30)40)45-27-18-16-26(17-19-27)39(42)43/h9-10,13-20,23-24,40H,7-8,11-12,21-22H2,1-6H3,(H,38,41)

InChIKey

ZSDDKJNSRHOOHU-UHFFFAOYSA-N

Compound name

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(4-nitrophenoxy)naphthalene-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]+	613.32723	255.7
[M+Na]+	635.30917	254.9
[M-H]-	611.31267	262.9
[M+NH4]+	630.35377	255.9
[M+K]+	651.28311	246.9
[M+H-H2O]+	595.31721	247.7
[M+HCOO]-	657.31815	269.0
[M+CH3COO]-	671.33380	262.5
[M+Na-2H]-	633.29462	257.5
[M]+	612.31940	259.2
[M]-	612.32050	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.32723

255.7

[M+Na]+

635.30917

254.9

[M-H]-

611.31267

262.9

[M+NH4]+

630.35377

255.9

[M+K]+

651.28311

246.9

[M+H-H2O]+

595.31721

247.7

[M+HCOO]-

657.31815

269.0

[M+CH3COO]-

671.33380

262.5

[M+Na-2H]-

633.29462

257.5

[M]+

612.31940

259.2

[M]-

612.32050

259.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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