PubChemLite - Chembl583893 (C26H25N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)CC5=CC=CC=C5

InChI

InChI=1S/C26H25N3O3/c30-25-23(19-9-5-2-6-10-19)24(27-22-16-21(26(31)32)28-29(22)25)20-13-11-18(12-14-20)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,16,19,28H,2,5-6,9-10,15H2,(H,31,32)

InChIKey

PTAIPGXCKHAOBF-UHFFFAOYSA-N

Compound name

5-(4-benzylphenyl)-6-cyclohexyl-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]+	428.19688	203.5
[M+Na]+	450.17882	209.5
[M-H]-	426.18232	210.5
[M+NH4]+	445.22342	209.4
[M+K]+	466.15276	201.0
[M+H-H2O]+	410.18686	191.3
[M+HCOO]-	472.18780	216.3
[M+CH3COO]-	486.20345	210.3
[M+Na-2H]-	448.16427	202.3
[M]+	427.18905	199.8
[M]-	427.19015	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.19688

203.5

[M+Na]+

450.17882

209.5

[M-H]-

426.18232

210.5

[M+NH4]+

445.22342

209.4

[M+K]+

466.15276

201.0

[M+H-H2O]+

410.18686

191.3

[M+HCOO]-

472.18780

216.3

[M+CH3COO]-

486.20345

210.3

[M+Na-2H]-

448.16427

202.3

[M]+

427.18905

199.8

[M]-

427.19015

199.8

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

Chembl583893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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