PubChemLite - Einecs 225-796-9 (C38H45N5O3S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NN=NN4C5=CC=CC=C5)O)C(C)(C)CC

InChI

InChI=1S/C38H45N5O3S/c1-7-37(3,4)26-20-21-32(31(24-26)38(5,6)8-2)46-23-15-14-22-39-35(45)30-25-33(28-18-12-13-19-29(28)34(30)44)47-36-40-41-42-43(36)27-16-10-9-11-17-27/h9-13,16-21,24-25,44H,7-8,14-15,22-23H2,1-6H3,(H,39,45)

InChIKey

CFRUNFQXALDGBM-UHFFFAOYSA-N

Compound name

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-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]+	652.33162	264.0
[M+Na]+	674.31356	267.9
[M-H]-	650.31706	270.8
[M+NH4]+	669.35816	261.1
[M+K]+	690.28750	259.5
[M+H-H2O]+	634.32160	251.4
[M+HCOO]-	696.32254	270.2
[M+CH3COO]-	710.33819	270.1
[M+Na-2H]-	672.29901	262.4
[M]+	651.32379	271.6
[M]-	651.32489	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.33162

264.0

[M+Na]+

674.31356

267.9

[M-H]-

650.31706

270.8

[M+NH4]+

669.35816

261.1

[M+K]+

690.28750

259.5

[M+H-H2O]+

634.32160

251.4

[M+HCOO]-

696.32254

270.2

[M+CH3COO]-

710.33819

270.1

[M+Na-2H]-

672.29901

262.4

[M]+

651.32379

271.6

[M]-

651.32489

271.6

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

Einecs 225-796-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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