PubChemLite - L-159689 (C37H37N7O2)

Structural Information

Molecular Formula

SMILES

CCCCCN(C1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CCC)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C37H37N7O2/c1-3-5-11-23-43(36(45)28-13-7-6-8-14-28)29-21-22-33-32(24-29)37(46)44(34(38-33)12-4-2)25-26-17-19-27(20-18-26)30-15-9-10-16-31(30)35-39-41-42-40-35/h6-10,13-22,24H,3-5,11-12,23,25H2,1-2H3,(H,39,40,41,42)

InChIKey

JQXJNTQZCWEHKS-UHFFFAOYSA-N

Compound name

N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-pentylbenzamide

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]+	612.30818	251.0
[M+Na]+	634.29012	255.8
[M-H]-	610.29362	259.4
[M+NH4]+	629.33472	245.7
[M+K]+	650.26406	244.7
[M+H-H2O]+	594.29816	233.7
[M+HCOO]-	656.29910	262.9
[M+CH3COO]-	670.31475	253.7
[M+Na-2H]-	632.27557	249.7
[M]+	611.30035	253.7
[M]-	611.30145	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.30818

251.0

[M+Na]+

634.29012

255.8

[M-H]-

610.29362

259.4

[M+NH4]+

629.33472

245.7

[M+K]+

650.26406

244.7

[M+H-H2O]+

594.29816

233.7

[M+HCOO]-

656.29910

262.9

[M+CH3COO]-

670.31475

253.7

[M+Na-2H]-

632.27557

249.7

[M]+

611.30035

253.7

[M]-

611.30145

253.7

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

L-159689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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