(2-butyl-4-chloro-1-((2'-(1-trityl-1h-tetraazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazol-5-yl)methanol (C41H37ClN6O)

Structural Information

Molecular Formula

SMILES

CCCCC1=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)CO)Cl

InChI

InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-45-46-48(40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3

InChIKey

ZKJNVODQIYQUNQ-UHFFFAOYSA-N

Compound name

[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

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]+	665.278976	257.2
[M+Na]+	687.260918	262.5
[M-H]-	663.264424	269.2
[M+NH4]+	682.305523	250.8
[M+K]+	703.234858	250.0
[M+H-H2O]+	647.268960	239.0
[M+HCOO]-	709.269901	263.6
[M+CH3COO]-	723.285551	259.5
[M+Na-2H]-	685.246366	252.6
[M]+	664.27115142	259.7
[M]-	664.27224858	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.278976

257.2

[M+Na]+

687.260918

262.5

[M-H]-

663.264424

269.2

[M+NH4]+

682.305523

250.8

[M+K]+

703.234858

250.0

[M+H-H2O]+

647.268960

239.0

[M+HCOO]-

709.269901

263.6

[M+CH3COO]-

723.285551

259.5

[M+Na-2H]-

685.246366

252.6

[M]+

664.27115142

259.7

[M]-

664.27224858

259.7

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

(2-butyl-4-chloro-1-((2'-(1-trityl-1h-tetraazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazol-5-yl)methanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe