PubChemLite - Chembl568133 (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C26H25N3O4/c30-25-23(18-9-5-2-6-10-18)24(27-22-15-21(26(31)32)28-29(22)25)19-11-13-20(14-12-19)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,18,28H,2,5-6,9-10,16H2,(H,31,32)

InChIKey

PRDFGFWMNKMFKA-UHFFFAOYSA-N

Compound name

6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-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]+	444.19178	205.7
[M+Na]+	466.17372	211.4
[M-H]-	442.17722	212.7
[M+NH4]+	461.21832	210.8
[M+K]+	482.14766	203.7
[M+H-H2O]+	426.18176	193.3
[M+HCOO]-	488.18270	218.7
[M+CH3COO]-	502.19835	212.4
[M+Na-2H]-	464.15917	204.8
[M]+	443.18395	203.4
[M]-	443.18505	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

205.7

[M+Na]+

466.17372

211.4

[M-H]-

442.17722

212.7

[M+NH4]+

461.21832

210.8

[M+K]+

482.14766

203.7

[M+H-H2O]+

426.18176

193.3

[M+HCOO]-

488.18270

218.7

[M+CH3COO]-

502.19835

212.4

[M+Na-2H]-

464.15917

204.8

[M]+

443.18395

203.4

[M]-

443.18505

203.4

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

Chembl568133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe