PubChemLite - 7-(3-benzyloxyanilino)-5-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (C32H24N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)NC3=CC(=NC4=CC(=NN43)C(=O)O)C5=CC(=CC=C5)OC6=CC=CC=C6

InChI

InChI=1S/C32H24N4O4/c37-32(38)29-20-31-34-28(23-11-7-16-27(17-23)40-25-13-5-2-6-14-25)19-30(36(31)35-29)33-24-12-8-15-26(18-24)39-21-22-9-3-1-4-10-22/h1-20,33H,21H2,(H,37,38)

InChIKey

IDRSDSOAGQEJDB-UHFFFAOYSA-N

Compound name

5-(3-phenoxyphenyl)-7-(3-phenylmethoxyanilino)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]+	529.18703	224.2
[M+Na]+	551.16897	229.8
[M-H]-	527.17247	235.7
[M+NH4]+	546.21357	225.2
[M+K]+	567.14291	222.0
[M+H-H2O]+	511.17701	209.3
[M+HCOO]-	573.17795	241.9
[M+CH3COO]-	587.19360	230.3
[M+Na-2H]-	549.15442	226.8
[M]+	528.17920	226.2
[M]-	528.18030	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18703

224.2

[M+Na]+

551.16897

229.8

[M-H]-

527.17247

235.7

[M+NH4]+

546.21357

225.2

[M+K]+

567.14291

222.0

[M+H-H2O]+

511.17701

209.3

[M+HCOO]-

573.17795

241.9

[M+CH3COO]-

587.19360

230.3

[M+Na-2H]-

549.15442

226.8

[M]+

528.17920

226.2

[M]-

528.18030

226.2

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

7-(3-benzyloxyanilino)-5-(3-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe