PubChemLite - Schembl14014716 (C25H24N8O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=C(C=NC3=C(C=NN32)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C25H24N8O/c1-3-7-18(8-4-1)17-34-20-11-9-19(10-12-20)21-15-26-24-22(23-28-30-31-29-23)16-27-33(24)25(21)32-13-5-2-6-14-32/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,28,29,30,31)

InChIKey

CZXPQLTUQPMRPJ-UHFFFAOYSA-N

Compound name

6-(4-phenylmethoxyphenyl)-7-piperidin-1-yl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	453.21458	204.7
[M+Na]+	475.19652	211.7
[M-H]-	451.20002	210.2
[M+NH4]+	470.24112	204.9
[M+K]+	491.17046	201.4
[M+H-H2O]+	435.20456	189.0
[M+HCOO]-	497.20550	214.5
[M+CH3COO]-	511.22115	209.9
[M+Na-2H]-	473.18197	204.1
[M]+	452.20675	201.8
[M]-	452.20785	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.21458

204.7

[M+Na]+

475.19652

211.7

[M-H]-

451.20002

210.2

[M+NH4]+

470.24112

204.9

[M+K]+

491.17046

201.4

[M+H-H2O]+

435.20456

189.0

[M+HCOO]-

497.20550

214.5

[M+CH3COO]-

511.22115

209.9

[M+Na-2H]-

473.18197

204.1

[M]+

452.20675

201.8

[M]-

452.20785

201.8

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

Schembl14014716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe