PubChemLite - Schembl14015081 (C26H27N3O4)

Structural Information

Molecular Formula

SMILES

CCC(CC)CC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C26H27N3O4/c1-3-17(4-2)14-21-24(27-23-15-22(26(31)32)28-29(23)25(21)30)19-10-12-20(13-11-19)33-16-18-8-6-5-7-9-18/h5-13,15,17,28H,3-4,14,16H2,1-2H3,(H,31,32)

InChIKey

PAPGKHXXCORKOO-UHFFFAOYSA-N

Compound name

6-(2-ethylbutyl)-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]+	446.20744	209.2
[M+Na]+	468.18938	216.3
[M-H]-	444.19288	214.0
[M+NH4]+	463.23398	215.1
[M+K]+	484.16332	209.2
[M+H-H2O]+	428.19742	197.9
[M+HCOO]-	490.19836	224.3
[M+CH3COO]-	504.21401	228.8
[M+Na-2H]-	466.17483	207.9
[M]+	445.19961	213.2
[M]-	445.20071	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.20744

209.2

[M+Na]+

468.18938

216.3

[M-H]-

444.19288

214.0

[M+NH4]+

463.23398

215.1

[M+K]+

484.16332

209.2

[M+H-H2O]+

428.19742

197.9

[M+HCOO]-

490.19836

224.3

[M+CH3COO]-

504.21401

228.8

[M+Na-2H]-

466.17483

207.9

[M]+

445.19961

213.2

[M]-

445.20071

213.2

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

Schembl14015081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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