PubChemLite - Schembl4706848 (C26H25N7O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C26H25N7O2/c34-26-23(18-9-5-2-6-10-18)24(27-22-15-21(30-33(22)26)25-28-31-32-29-25)19-11-13-20(14-12-19)35-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,30H,2,5-6,9-10,16H2,(H,28,29,31,32)

InChIKey

DTAXOCDAPXQEQA-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-(4-phenylmethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-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]+	468.21425	208.6
[M+Na]+	490.19619	215.5
[M-H]-	466.19969	214.6
[M+NH4]+	485.24079	209.0
[M+K]+	506.17013	205.1
[M+H-H2O]+	450.20423	194.0
[M+HCOO]-	512.20517	218.5
[M+CH3COO]-	526.22082	213.8
[M+Na-2H]-	488.18164	206.9
[M]+	467.20642	205.1
[M]-	467.20752	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21425

208.6

[M+Na]+

490.19619

215.5

[M-H]-

466.19969

214.6

[M+NH4]+

485.24079

209.0

[M+K]+

506.17013

205.1

[M+H-H2O]+

450.20423

194.0

[M+HCOO]-

512.20517

218.5

[M+CH3COO]-

526.22082

213.8

[M+Na-2H]-

488.18164

206.9

[M]+

467.20642

205.1

[M]-

467.20752

205.1

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

Schembl4706848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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