PubChemLite - Chembl571421 (C26H25N7O2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC=C1)OC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C26H25N7O2/c1-34-20-8-5-9-21(14-20)35-19-12-10-17(11-13-19)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,29,30,31,32)

InChIKey

RONJSBADDDLNNI-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-methoxyphenoxy)phenyl]-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]+	468.21425	209.2
[M+Na]+	490.19619	216.2
[M-H]-	466.19969	216.2
[M+NH4]+	485.24079	210.2
[M+K]+	506.17013	207.0
[M+H-H2O]+	450.20423	194.1
[M+HCOO]-	512.20517	220.2
[M+CH3COO]-	526.22082	214.8
[M+Na-2H]-	488.18164	207.6
[M]+	467.20642	207.8
[M]-	467.20752	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21425

209.2

[M+Na]+

490.19619

216.2

[M-H]-

466.19969

216.2

[M+NH4]+

485.24079

210.2

[M+K]+

506.17013

207.0

[M+H-H2O]+

450.20423

194.1

[M+HCOO]-

512.20517

220.2

[M+CH3COO]-

526.22082

214.8

[M+Na-2H]-

488.18164

207.6

[M]+

467.20642

207.8

[M]-

467.20752

207.8

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

Chembl571421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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