86758-80-7 (C32H48N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCN(CC2)CCCNC(=O)COC3=C(C=C(C=C3C)C)C)C

InChI

InChI=1S/C32H48N4O4/c1-23-17-25(3)31(26(4)18-23)39-21-29(37)33-9-7-11-35-13-15-36(16-14-35)12-8-10-34-30(38)22-40-32-27(5)19-24(2)20-28(32)6/h17-20H,7-16,21-22H2,1-6H3,(H,33,37)(H,34,38)

InChIKey

NTUVLJAVUMCWKZ-UHFFFAOYSA-N

Compound name

2-(2,4,6-trimethylphenoxy)-N-[3-[4-[3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propyl]piperazin-1-yl]propyl]acetamide

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]+	553.374826	243.9
[M+Na]+	575.356768	244.6
[M-H]-	551.360274	249.0
[M+NH4]+	570.401373	245.2
[M+K]+	591.330708	239.6
[M+H-H2O]+	535.364810	230.9
[M+HCOO]-	597.365751	257.3
[M+CH3COO]-	611.381401	263.5
[M+Na-2H]-	573.342216	236.5
[M]+	552.36700142	247.4
[M]-	552.36809858	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.374826

243.9

[M+Na]+

575.356768

244.6

[M-H]-

551.360274

249.0

[M+NH4]+

570.401373

245.2

[M+K]+

591.330708

239.6

[M+H-H2O]+

535.364810

230.9

[M+HCOO]-

597.365751

257.3

[M+CH3COO]-

611.381401

263.5

[M+Na-2H]-

573.342216

236.5

[M]+

552.36700142

247.4

[M]-

552.36809858

247.4

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

86758-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe