PubChemLite - Einecs 257-313-2 (C40H51ClN6O4S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)SC3=NN=NN3C4=CC=CC=C4)C(C)(C)CC

InChI

InChI=1S/C40H51ClN6O4S/c1-10-39(6,7)26-19-22-32(29(24-26)40(8,9)11-2)51-23-15-18-33(48)42-27-20-21-30(41)31(25-27)43-36(50)34(35(49)38(3,4)5)52-37-44-45-46-47(37)28-16-13-12-14-17-28/h12-14,16-17,19-22,24-25,34H,10-11,15,18,23H2,1-9H3,(H,42,48)(H,43,50)

InChIKey

VLJSFMSQZCVLRZ-UHFFFAOYSA-N

Compound name

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpentanamide

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]+	747.34538	275.8
[M+Na]+	769.32732	275.2
[M-H]-	745.33082	282.9
[M+NH4]+	764.37192	269.2
[M+K]+	785.30126	269.9
[M+H-H2O]+	729.33536	264.3
[M+HCOO]-	791.33630	275.0
[M+CH3COO]-	805.35195	288.8
[M+Na-2H]-	767.31277	272.4
[M]+	746.33755	285.2
[M]-	746.33865	285.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.34538

275.8

[M+Na]+

769.32732

275.2

[M-H]-

745.33082

282.9

[M+NH4]+

764.37192

269.2

[M+K]+

785.30126

269.9

[M+H-H2O]+

729.33536

264.3

[M+HCOO]-

791.33630

275.0

[M+CH3COO]-

805.35195

288.8

[M+Na-2H]-

767.31277

272.4

[M]+

746.33755

285.2

[M]-

746.33865

285.2

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

Einecs 257-313-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe