Ns00116988 (C37H46N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCC(=O)NC4=O)O

InChI

InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)

InChIKey

PSUMJBRVYHIASB-UHFFFAOYSA-N

Compound name

N-[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide

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]+	643.349016	251.4
[M+Na]+	665.330958	245.5
[M-H]-	641.334464	255.7
[M+NH4]+	660.375563	245.1
[M+K]+	681.304898	242.6
[M+H-H2O]+	625.339000	238.4
[M+HCOO]-	687.339941	257.3
[M+CH3COO]-	701.355591	273.3
[M+Na-2H]-	663.316406	242.1
[M]+	642.34119142	247.7
[M]-	642.34228858	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.349016

251.4

[M+Na]+

665.330958

245.5

[M-H]-

641.334464

255.7

[M+NH4]+

660.375563

245.1

[M+K]+

681.304898

242.6

[M+H-H2O]+

625.339000

238.4

[M+HCOO]-

687.339941

257.3

[M+CH3COO]-

701.355591

273.3

[M+Na-2H]-

663.316406

242.1

[M]+

642.34119142

247.7

[M]-

642.34228858

247.7

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

Ns00116988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe