PubChemLite - Schembl5457434 (C28H34FN7O)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)N5CCN(CC5)CCOC

InChI

InChI=1S/C28H34FN7O/c1-3-4-13-30-25-7-5-6-24-26(27(33-36(24)25)21-8-10-22(29)11-9-21)23-12-14-31-28(32-23)35-17-15-34(16-18-35)19-20-37-2/h5-12,14,30H,3-4,13,15-20H2,1-2H3

InChIKey

JPIRERSKZZYEMK-UHFFFAOYSA-N

Compound name

N-butyl-2-(4-fluorophenyl)-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-7-amine

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]+	504.28816	226.9
[M+Na]+	526.27010	233.0
[M-H]-	502.27360	230.8
[M+NH4]+	521.31470	227.1
[M+K]+	542.24404	222.7
[M+H-H2O]+	486.27814	210.1
[M+HCOO]-	548.27908	237.8
[M+CH3COO]-	562.29473	231.1
[M+Na-2H]-	524.25555	225.6
[M]+	503.28033	226.6
[M]-	503.28143	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28816

226.9

[M+Na]+

526.27010

233.0

[M-H]-

502.27360

230.8

[M+NH4]+

521.31470

227.1

[M+K]+

542.24404

222.7

[M+H-H2O]+

486.27814

210.1

[M+HCOO]-

548.27908

237.8

[M+CH3COO]-

562.29473

231.1

[M+Na-2H]-

524.25555

225.6

[M]+

503.28033

226.6

[M]-

503.28143

226.6

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

Schembl5457434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe