PubChemLite - Schembl14014903 (C26H24FN3O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C(=O)O)N=C3)C5CCCCC5)F

InChI

InChI=1S/C26H24FN3O3/c1-33-23-12-11-19(13-22(23)27)16-7-9-17(10-8-16)20-14-28-25-21(26(31)32)15-29-30(25)24(20)18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H,31,32)

InChIKey

BBFIAFCNSQZPOM-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-fluoro-4-methoxyphenyl)phenyl]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	208.5
[M+Na]+	468.16940	215.6
[M-H]-	444.17290	215.7
[M+NH4]+	463.21400	214.5
[M+K]+	484.14334	207.8
[M+H-H2O]+	428.17744	194.9
[M+HCOO]-	490.17838	221.4
[M+CH3COO]-	504.19403	215.5
[M+Na-2H]-	466.15485	206.1
[M]+	445.17963	206.6
[M]-	445.18073	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18746

208.5

[M+Na]+

468.16940

215.6

[M-H]-

444.17290

215.7

[M+NH4]+

463.21400

214.5

[M+K]+

484.14334

207.8

[M+H-H2O]+

428.17744

194.9

[M+HCOO]-

490.17838

221.4

[M+CH3COO]-

504.19403

215.5

[M+Na-2H]-

466.15485

206.1

[M]+

445.17963

206.6

[M]-

445.18073

206.6

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

Schembl14014903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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