PubChemLite - Trityllosartan (C41H37ClN6O)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(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)40-44-46-48(45-40)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

QQPGGBNMTNDKEY-UHFFFAOYSA-N

Compound name

[2-butyl-5-chloro-3-[[4-[2-(2-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]+	665.27898	257.2
[M+Na]+	687.26092	262.5
[M-H]-	663.26442	269.2
[M+NH4]+	682.30552	250.8
[M+K]+	703.23486	250.0
[M+H-H2O]+	647.26896	239.0
[M+HCOO]-	709.26990	263.6
[M+CH3COO]-	723.28555	259.5
[M+Na-2H]-	685.24637	252.6
[M]+	664.27115	259.7
[M]-	664.27225	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.27898

257.2

[M+Na]+

687.26092

262.5

[M-H]-

663.26442

269.2

[M+NH4]+

682.30552

250.8

[M+K]+

703.23486

250.0

[M+H-H2O]+

647.26896

239.0

[M+HCOO]-

709.26990

263.6

[M+CH3COO]-

723.28555

259.5

[M+Na-2H]-

685.24637

252.6

[M]+

664.27115

259.7

[M]-

664.27225

259.7

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

Trityllosartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe