PubChemLite - 604-436-8 (C45H44N6O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC)C(C)(C)O

InChI

InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-48-49-51(42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3

InChIKey

TZQDBKJBKJIHPR-UHFFFAOYSA-N

Compound name

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

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]+	717.35478	266.3
[M+Na]+	739.33672	268.3
[M-H]-	715.34022	279.1
[M+NH4]+	734.38132	256.7
[M+K]+	755.31066	259.1
[M+H-H2O]+	699.34476	249.6
[M+HCOO]-	761.34570	273.8
[M+CH3COO]-	775.36135	267.4
[M+Na-2H]-	737.32217	262.2
[M]+	716.34695	268.1
[M]-	716.34805	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.35478

266.3

[M+Na]+

739.33672

268.3

[M-H]-

715.34022

279.1

[M+NH4]+

734.38132

256.7

[M+K]+

755.31066

259.1

[M+H-H2O]+

699.34476

249.6

[M+HCOO]-

761.34570

273.8

[M+CH3COO]-

775.36135

267.4

[M+Na-2H]-

737.32217

262.2

[M]+

716.34695

268.1

[M]-

716.34805

268.1

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

604-436-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe