68959-60-4 (C25H35N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)N(CC(COC1=CC=C(C=C1)NC(=O)C)O)CC(COC2=CC=C(C=C2)NC(=O)C)O

InChI

InChI=1S/C25H35N3O6/c1-17(2)28(13-22(31)15-33-24-9-5-20(6-10-24)26-18(3)29)14-23(32)16-34-25-11-7-21(8-12-25)27-19(4)30/h5-12,17,22-23,31-32H,13-16H2,1-4H3,(H,26,29)(H,27,30)

InChIKey

BKDUXUMVSFIBOI-UHFFFAOYSA-N

Compound name

N-[4-[3-[[3-(4-acetamidophenoxy)-2-hydroxypropyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]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]+	474.259876	216.3
[M+Na]+	496.241818	214.6
[M-H]-	472.245324	219.9
[M+NH4]+	491.286423	221.3
[M+K]+	512.215758	214.8
[M+H-H2O]+	456.249860	205.9
[M+HCOO]-	518.250801	233.9
[M+CH3COO]-	532.266451	245.4
[M+Na-2H]-	494.227266	211.5
[M]+	473.25205142	219.1
[M]-	473.25314858	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.259876

216.3

[M+Na]+

496.241818

214.6

[M-H]-

472.245324

219.9

[M+NH4]+

491.286423

221.3

[M+K]+

512.215758

214.8

[M+H-H2O]+

456.249860

205.9

[M+HCOO]-

518.250801

233.9

[M+CH3COO]-

532.266451

245.4

[M+Na-2H]-

494.227266

211.5

[M]+

473.25205142

219.1

[M]-

473.25314858

219.1

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

68959-60-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe