PubChemLite - 51599-31-6 (C34H45N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NN=NN4CC)O

InChI

InChI=1S/C34H45N5O3S/c1-3-5-6-7-8-9-10-11-12-13-14-19-24-42-30-23-18-17-22-29(30)35-33(41)28-25-31(43-34-36-37-38-39(34)4-2)26-20-15-16-21-27(26)32(28)40/h15-18,20-23,25,40H,3-14,19,24H2,1-2H3,(H,35,41)

InChIKey

SONHZUOQLSCOES-UHFFFAOYSA-N

Compound name

4-(1-ethyltetrazol-5-yl)sulfanyl-1-hydroxy-N-(2-tetradecoxyphenyl)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]+	604.33162	249.1
[M+Na]+	626.31356	252.7
[M-H]-	602.31706	252.1
[M+NH4]+	621.35816	248.6
[M+K]+	642.28750	243.3
[M+H-H2O]+	586.32160	236.3
[M+HCOO]-	648.32254	258.9
[M+CH3COO]-	662.33819	260.7
[M+Na-2H]-	624.29901	245.1
[M]+	603.32379	259.1
[M]-	603.32489	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.33162

249.1

[M+Na]+

626.31356

252.7

[M-H]-

602.31706

252.1

[M+NH4]+

621.35816

248.6

[M+K]+

642.28750

243.3

[M+H-H2O]+

586.32160

236.3

[M+HCOO]-

648.32254

258.9

[M+CH3COO]-

662.33819

260.7

[M+Na-2H]-

624.29901

245.1

[M]+

603.32379

259.1

[M]-

603.32489

259.1

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

51599-31-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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