4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl(o-tolylmethyl)amino]-2-oxo-ethyl]benzamide (C34H32N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CN(CC2=CC=CC=C2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N

InChI

InChI=1S/C34H32N4O2S/c1-25-10-8-9-15-30(25)22-37(20-26-11-4-2-5-12-26)32(39)23-38(21-27-13-6-3-7-14-27)33(40)29-18-16-28(17-19-29)31-24-41-34(35)36-31/h2-19,24H,20-23H2,1H3,(H2,35,36)

InChIKey

PYVKAIHNDIKDQY-UHFFFAOYSA-N

Compound name

4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[benzyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzamide

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]+	561.231876	237.1
[M+Na]+	583.213818	238.6
[M-H]-	559.217324	252.2
[M+NH4]+	578.258423	240.6
[M+K]+	599.187758	232.6
[M+H-H2O]+	543.221860	224.2
[M+HCOO]-	605.222801	254.8
[M+CH3COO]-	619.238451	242.7
[M+Na-2H]-	581.199266	233.8
[M]+	560.22405142	239.1
[M]-	560.22514858	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.231876

237.1

[M+Na]+

583.213818

238.6

[M-H]-

559.217324

252.2

[M+NH4]+

578.258423

240.6

[M+K]+

599.187758

232.6

[M+H-H2O]+

543.221860

224.2

[M+HCOO]-

605.222801

254.8

[M+CH3COO]-

619.238451

242.7

[M+Na-2H]-

581.199266

233.8

[M]+

560.22405142

239.1

[M]-

560.22514858

239.1

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

4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl(o-tolylmethyl)amino]-2-oxo-ethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe