PubChemLite - Schembl14014326 (C32H23N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=CC(=NN4C(=C3)C5=CC=C(C=C5)C6=CC=CC=C6)C(=O)O

InChI

InChI=1S/C32H23N3O3/c36-32(37)29-20-31-33-28(25-15-17-27(18-16-25)38-21-22-7-3-1-4-8-22)19-30(35(31)34-29)26-13-11-24(12-14-26)23-9-5-2-6-10-23/h1-20H,21H2,(H,36,37)

InChIKey

OHRXZTJONPDABM-UHFFFAOYSA-N

Compound name

5-(4-phenylmethoxyphenyl)-7-(4-phenylphenyl)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]+	498.18123	222.3
[M+Na]+	520.16317	229.3
[M-H]-	496.16667	233.8
[M+NH4]+	515.20777	225.1
[M+K]+	536.13711	220.3
[M+H-H2O]+	480.17121	207.6
[M+HCOO]-	542.17215	238.8
[M+CH3COO]-	556.18780	228.9
[M+Na-2H]-	518.14862	223.2
[M]+	497.17340	223.5
[M]-	497.17450	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.18123

222.3

[M+Na]+

520.16317

229.3

[M-H]-

496.16667

233.8

[M+NH4]+

515.20777

225.1

[M+K]+

536.13711

220.3

[M+H-H2O]+

480.17121

207.6

[M+HCOO]-

542.17215

238.8

[M+CH3COO]-

556.18780

228.9

[M+Na-2H]-

518.14862

223.2

[M]+

497.17340

223.5

[M]-

497.17450

223.5

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

Schembl14014326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe