Chembl4525793 (C22H25FN4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OCCF)C)C(=O)O

InChI

InChI=1S/C22H25FN4O4/c1-4-26(5-2)19(28)13-17-20(15-6-8-16(9-7-15)31-11-10-23)25-27-14(3)12-18(22(29)30)24-21(17)27/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,29,30)

InChIKey

NUYUWJRUPBAJNN-UHFFFAOYSA-N

Compound name

3-[2-(diethylamino)-2-oxoethyl]-2-[4-(2-fluoroethoxy)phenyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-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]+	429.193246	202.7
[M+Na]+	451.175188	210.5
[M-H]-	427.178694	205.9
[M+NH4]+	446.219793	211.1
[M+K]+	467.149128	206.2
[M+H-H2O]+	411.183230	191.5
[M+HCOO]-	473.184171	220.2
[M+CH3COO]-	487.199821	233.2
[M+Na-2H]-	449.160636	201.3
[M]+	428.18542142	209.5
[M]-	428.18651858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.193246

202.7

[M+Na]+

451.175188

210.5

[M-H]-

427.178694

205.9

[M+NH4]+

446.219793

211.1

[M+K]+

467.149128

206.2

[M+H-H2O]+

411.183230

191.5

[M+HCOO]-

473.184171

220.2

[M+CH3COO]-

487.199821

233.2

[M+Na-2H]-

449.160636

201.3

[M]+

428.18542142

209.5

[M]-

428.18651858

209.5

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

Chembl4525793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe