PubChemLite - Schembl14015089 (C26H25N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C26H25N3O5S/c1-35(33,34)20-13-11-17(12-14-20)16-7-9-19(10-8-16)24-23(18-5-3-2-4-6-18)25(30)29-22(27-24)15-21(28-29)26(31)32/h7-15,18,28H,2-6H2,1H3,(H,31,32)

InChIKey

WSDSZDZNMBOXST-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(4-methylsulfonylphenyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

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]+	492.15878	216.3
[M+Na]+	514.14072	223.7
[M-H]-	490.14422	224.1
[M+NH4]+	509.18532	220.5
[M+K]+	530.11466	216.3
[M+H-H2O]+	474.14876	206.5
[M+HCOO]-	536.14970	223.9
[M+CH3COO]-	550.16535	222.8
[M+Na-2H]-	512.12617	214.9
[M]+	491.15095	216.7
[M]-	491.15205	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15878

216.3

[M+Na]+

514.14072

223.7

[M-H]-

490.14422

224.1

[M+NH4]+

509.18532

220.5

[M+K]+

530.11466

216.3

[M+H-H2O]+

474.14876

206.5

[M+HCOO]-

536.14970

223.9

[M+CH3COO]-

550.16535

222.8

[M+Na-2H]-

512.12617

214.9

[M]+

491.15095

216.7

[M]-

491.15205

216.7

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

Schembl14015089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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