PubChemLite - Chembl568583 (C25H23N3O4)

Structural Information

Molecular Formula

SMILES

C1CC(C1)CC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H23N3O4/c29-24-20(13-16-7-4-8-16)23(26-22-14-21(25(30)31)27-28(22)24)18-9-11-19(12-10-18)32-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,14,16,27H,4,7-8,13,15H2,(H,30,31)

InChIKey

YXCAGWAAKPDOGD-UHFFFAOYSA-N

Compound name

6-(cyclobutylmethyl)-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]+	430.17613	200.9
[M+Na]+	452.15807	206.8
[M-H]-	428.16157	207.9
[M+NH4]+	447.20267	200.9
[M+K]+	468.13201	203.0
[M+H-H2O]+	412.16611	183.8
[M+HCOO]-	474.16705	215.3
[M+CH3COO]-	488.18270	208.0
[M+Na-2H]-	450.14352	200.3
[M]+	429.16830	210.4
[M]-	429.16940	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.17613

200.9

[M+Na]+

452.15807

206.8

[M-H]-

428.16157

207.9

[M+NH4]+

447.20267

200.9

[M+K]+

468.13201

203.0

[M+H-H2O]+

412.16611

183.8

[M+HCOO]-

474.16705

215.3

[M+CH3COO]-

488.18270

208.0

[M+Na-2H]-

450.14352

200.3

[M]+

429.16830

210.4

[M]-

429.16940

210.4

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

Chembl568583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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