PubChemLite - Schembl14014958 (C26H24FN3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC(=C(C=C4)OCC5=CC=CC=C5)F

InChI

InChI=1S/C26H24FN3O3/c27-22-13-19(11-12-23(22)33-16-17-7-3-1-4-8-17)20-14-28-25-21(26(31)32)15-29-30(25)24(20)18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10,16H2,(H,31,32)

InChIKey

PNYDCZVMLSEVTH-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-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]+	446.18746	207.3
[M+Na]+	468.16940	213.5
[M-H]-	444.17290	214.2
[M+NH4]+	463.21400	213.1
[M+K]+	484.14334	205.7
[M+H-H2O]+	428.17744	193.6
[M+HCOO]-	490.17838	220.3
[M+CH3COO]-	504.19403	214.1
[M+Na-2H]-	466.15485	205.8
[M]+	445.17963	205.0
[M]-	445.18073	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18746

207.3

[M+Na]+

468.16940

213.5

[M-H]-

444.17290

214.2

[M+NH4]+

463.21400

213.1

[M+K]+

484.14334

205.7

[M+H-H2O]+

428.17744

193.6

[M+HCOO]-

490.17838

220.3

[M+CH3COO]-

504.19403

214.1

[M+Na-2H]-

466.15485

205.8

[M]+

445.17963

205.0

[M]-

445.18073

205.0

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

Schembl14014958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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