PubChemLite - Chembl568154 (C28H23N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H23N3O4/c32-27-23(16-11-19-7-3-1-4-8-19)26(29-25-17-24(28(33)34)30-31(25)27)21-12-14-22(15-13-21)35-18-20-9-5-2-6-10-20/h1-10,12-15,17,30H,11,16,18H2,(H,33,34)

InChIKey

XZCVMMXIQJEHNQ-UHFFFAOYSA-N

Compound name

7-oxo-6-(2-phenylethyl)-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]+	466.17613	212.5
[M+Na]+	488.15807	220.0
[M-H]-	464.16157	220.3
[M+NH4]+	483.20267	216.8
[M+K]+	504.13201	211.6
[M+H-H2O]+	448.16611	199.7
[M+HCOO]-	510.16705	228.7
[M+CH3COO]-	524.18270	219.7
[M+Na-2H]-	486.14352	213.4
[M]+	465.16830	214.7
[M]-	465.16940	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17613

212.5

[M+Na]+

488.15807

220.0

[M-H]-

464.16157

220.3

[M+NH4]+

483.20267

216.8

[M+K]+

504.13201

211.6

[M+H-H2O]+

448.16611

199.7

[M+HCOO]-

510.16705

228.7

[M+CH3COO]-

524.18270

219.7

[M+Na-2H]-

486.14352

213.4

[M]+

465.16830

214.7

[M]-

465.16940

214.7

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

Chembl568154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe