PubChemLite - Chembl585687 (C26H25N7O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N7O3S/c1-37(34,35)21-9-5-8-20(14-21)36-19-12-10-17(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

SKKZLHPHYKPJJI-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)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]+	516.18123	219.4
[M+Na]+	538.16317	228.3
[M-H]-	514.16667	227.5
[M+NH4]+	533.20777	219.9
[M+K]+	554.13711	219.5
[M+H-H2O]+	498.17121	207.9
[M+HCOO]-	560.17215	226.0
[M+CH3COO]-	574.18780	225.1
[M+Na-2H]-	536.14862	217.6
[M]+	515.17340	220.3
[M]-	515.17450	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.18123

219.4

[M+Na]+

538.16317

228.3

[M-H]-

514.16667

227.5

[M+NH4]+

533.20777

219.9

[M+K]+

554.13711

219.5

[M+H-H2O]+

498.17121

207.9

[M+HCOO]-

560.17215

226.0

[M+CH3COO]-

574.18780

225.1

[M+Na-2H]-

536.14862

217.6

[M]+

515.17340

220.3

[M]-

515.17450

220.3

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

Chembl585687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe