PubChemLite - 107703-70-8 (C45H53N5O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=C(C(=NN4C5=CC=CC=C5)C)CSC6=NN=C(O6)C)O

InChI

InChI=1S/C45H53N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-53-36-27-25-34(26-28-36)46-43(52)39-30-41(37-23-18-19-24-38(37)42(39)51)55-44-40(31-56-45-48-47-33(3)54-45)32(2)49-50(44)35-21-16-15-17-22-35/h15-19,21-28,30,51H,4-14,20,29,31H2,1-3H3,(H,46,52)

InChIKey

BJXBGDOWVVHOQF-UHFFFAOYSA-N

Compound name

1-hydroxy-4-[5-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-phenylpyrazol-3-yl]oxy-N-(4-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]+	776.38408	286.2
[M+Na]+	798.36602	288.4
[M-H]-	774.36952	296.8
[M+NH4]+	793.41062	278.6
[M+K]+	814.33996	281.1
[M+H-H2O]+	758.37406	272.8
[M+HCOO]-	820.37500	294.8
[M+CH3COO]-	834.39065	287.2
[M+Na-2H]-	796.35147	277.4
[M]+	775.37625	298.8
[M]-	775.37735	298.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.38408

286.2

[M+Na]+

798.36602

288.4

[M-H]-

774.36952

296.8

[M+NH4]+

793.41062

278.6

[M+K]+

814.33996

281.1

[M+H-H2O]+

758.37406

272.8

[M+HCOO]-

820.37500

294.8

[M+CH3COO]-

834.39065

287.2

[M+Na-2H]-

796.35147

277.4

[M]+

775.37625

298.8

[M]-

775.37735

298.8

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

107703-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe