PubChemLite - Schembl14015098 (C27H23N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC6=CC=CC=C6O5

InChI

InChI=1S/C27H23N3O4/c31-26-24(17-6-2-1-3-7-17)25(28-23-15-20(27(32)33)29-30(23)26)18-12-10-16(11-13-18)22-14-19-8-4-5-9-21(19)34-22/h4-5,8-15,17,29H,1-3,6-7H2,(H,32,33)

InChIKey

RGBWWGNBDASAGK-UHFFFAOYSA-N

Compound name

5-[4-(1-benzofuran-2-yl)phenyl]-6-cyclohexyl-7-oxo-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]+	454.17613	205.7
[M+Na]+	476.15807	214.0
[M-H]-	452.16157	215.9
[M+NH4]+	471.20267	212.3
[M+K]+	492.13201	207.2
[M+H-H2O]+	436.16611	195.2
[M+HCOO]-	498.16705	219.3
[M+CH3COO]-	512.18270	213.8
[M+Na-2H]-	474.14352	203.9
[M]+	453.16830	206.0
[M]-	453.16940	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.17613

205.7

[M+Na]+

476.15807

214.0

[M-H]-

452.16157

215.9

[M+NH4]+

471.20267

212.3

[M+K]+

492.13201

207.2

[M+H-H2O]+

436.16611

195.2

[M+HCOO]-

498.16705

219.3

[M+CH3COO]-

512.18270

213.8

[M+Na-2H]-

474.14352

203.9

[M]+

453.16830

206.0

[M]-

453.16940

206.0

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

Schembl14015098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe