2093409-57-3 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCN

InChI

InChI=1S/C27H33N3O5/c28-13-15-33-17-19-35-20-18-34-16-14-29-26(31)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30/h1-8H,11-21,28H2,(H,29,31)

InChIKey

ZDMKBOWJBWTBIN-UHFFFAOYSA-N

Compound name

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

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]+	480.249306	189.7
[M+Na]+	502.231248	191.6
[M-H]-	478.234754	190.3
[M+NH4]+	497.275853	192.8
[M+K]+	518.205188	190.7
[M+H-H2O]+	462.239290	183.7
[M+HCOO]-	524.240231	196.5
[M+CH3COO]-	538.255881	248.0
[M+Na-2H]-	500.216696	187.6
[M]+	479.24148142	191.2
[M]-	479.24257858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.249306

189.7

[M+Na]+

502.231248

191.6

[M-H]-

478.234754

190.3

[M+NH4]+

497.275853

192.8

[M+K]+

518.205188

190.7

[M+H-H2O]+

462.239290

183.7

[M+HCOO]-

524.240231

196.5

[M+CH3COO]-

538.255881

248.0

[M+Na-2H]-

500.216696

187.6

[M]+

479.24148142

191.2

[M]-

479.24257858

191.2

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

2093409-57-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe