PubChemLite - 168152-93-0 (C27H22N8O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COCC2=C(C(=O)NC3=NC=NN23)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

InChI

InChI=1S/C27H22N8O2/c36-26-23(24(35-27(30-26)28-17-29-35)16-37-15-19-6-2-1-3-7-19)14-18-10-12-20(13-11-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h1-13,17H,14-16H2,(H,28,29,30,36)(H,31,32,33,34)

InChIKey

YJLJGOGRDUCEET-UHFFFAOYSA-N

Compound name

7-(phenylmethoxymethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

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]+	491.19386	212.8
[M+Na]+	513.17580	221.9
[M-H]-	489.17930	218.6
[M+NH4]+	508.22040	211.2
[M+K]+	529.14974	210.3
[M+H-H2O]+	473.18384	198.1
[M+HCOO]-	535.18478	224.7
[M+CH3COO]-	549.20043	218.2
[M+Na-2H]-	511.16125	213.6
[M]+	490.18603	213.7
[M]-	490.18713	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19386

212.8

[M+Na]+

513.17580

221.9

[M-H]-

489.17930

218.6

[M+NH4]+

508.22040

211.2

[M+K]+

529.14974

210.3

[M+H-H2O]+

473.18384

198.1

[M+HCOO]-

535.18478

224.7

[M+CH3COO]-

549.20043

218.2

[M+Na-2H]-

511.16125

213.6

[M]+

490.18603

213.7

[M]-

490.18713

213.7

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

168152-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe