PubChemLite - Chembl585728 (C25H25N7O)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1=C(C=NC2=C(C=NN12)C3=NNN=N3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H25N7O/c1-17(2)8-13-23-21(14-26-25-22(15-27-32(23)25)24-28-30-31-29-24)19-9-11-20(12-10-19)33-16-18-6-4-3-5-7-18/h3-7,9-12,14-15,17H,8,13,16H2,1-2H3,(H,28,29,30,31)

InChIKey

BAUMYZYNVBGKCY-UHFFFAOYSA-N

Compound name

7-(3-methylbutyl)-6-(4-phenylmethoxyphenyl)-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]+	440.21935	205.4
[M+Na]+	462.20129	213.9
[M-H]-	438.20479	210.2
[M+NH4]+	457.24589	208.4
[M+K]+	478.17523	204.6
[M+H-H2O]+	422.20933	191.6
[M+HCOO]-	484.21027	218.9
[M+CH3COO]-	498.22592	212.1
[M+Na-2H]-	460.18674	205.2
[M]+	439.21152	208.3
[M]-	439.21262	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.21935

205.4

[M+Na]+

462.20129

213.9

[M-H]-

438.20479

210.2

[M+NH4]+

457.24589

208.4

[M+K]+

478.17523

204.6

[M+H-H2O]+

422.20933

191.6

[M+HCOO]-

484.21027

218.9

[M+CH3COO]-

498.22592

212.1

[M+Na-2H]-

460.18674

205.2

[M]+

439.21152

208.3

[M]-

439.21262

208.3

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

Chembl585728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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