PubChemLite - Chembl566236 (C27H27N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C27H27N3O4/c31-26-22(15-18-7-3-1-4-8-18)25(28-24-16-23(27(32)33)29-30(24)26)20-11-13-21(14-12-20)34-17-19-9-5-2-6-10-19/h2,5-6,9-14,16,18,29H,1,3-4,7-8,15,17H2,(H,32,33)

InChIKey

RGTPAKWLRRLALP-UHFFFAOYSA-N

Compound name

6-(cyclohexylmethyl)-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]+	458.20744	209.9
[M+Na]+	480.18938	215.0
[M-H]-	456.19288	216.7
[M+NH4]+	475.23398	214.4
[M+K]+	496.16332	207.2
[M+H-H2O]+	440.19742	197.3
[M+HCOO]-	502.19836	222.4
[M+CH3COO]-	516.21401	216.1
[M+Na-2H]-	478.17483	208.4
[M]+	457.19961	207.8
[M]-	457.20071	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.20744

209.9

[M+Na]+

480.18938

215.0

[M-H]-

456.19288

216.7

[M+NH4]+

475.23398

214.4

[M+K]+

496.16332

207.2

[M+H-H2O]+

440.19742

197.3

[M+HCOO]-

502.19836

222.4

[M+CH3COO]-

516.21401

216.1

[M+Na-2H]-

478.17483

208.4

[M]+

457.19961

207.8

[M]-

457.20071

207.8

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

Chembl566236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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