PubChemLite - Chembl567098 (C26H25N7O2S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C26H25N7O2S/c1-36(34,35)21-9-5-8-20(14-21)17-10-12-18(13-11-17)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7H2,1H3,(H,29,30,31,32)

InChIKey

UDHWRZWZJJDEJM-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)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]+	500.18633	217.8
[M+Na]+	522.16827	227.2
[M-H]-	498.17177	225.8
[M+NH4]+	517.21287	219.1
[M+K]+	538.14221	217.5
[M+H-H2O]+	482.17631	206.2
[M+HCOO]-	544.17725	224.2
[M+CH3COO]-	558.19290	223.6
[M+Na-2H]-	520.15372	215.5
[M]+	499.17850	217.5
[M]-	499.17960	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.18633

217.8

[M+Na]+

522.16827

227.2

[M-H]-

498.17177

225.8

[M+NH4]+

517.21287

219.1

[M+K]+

538.14221

217.5

[M+H-H2O]+

482.17631

206.2

[M+HCOO]-

544.17725

224.2

[M+CH3COO]-

558.19290

223.6

[M+Na-2H]-

520.15372

215.5

[M]+

499.17850

217.5

[M]-

499.17960

217.5

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

Chembl567098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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