PubChemLite - Schembl5458133 (C28H25F2N7)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NCC6=CC=C(C=C6)F

InChI

InChI=1S/C28H25F2N7/c29-20-9-5-18(6-10-20)17-33-27-31-15-13-23(35-27)25-24-14-16-32-28(34-22-3-1-2-4-22)37(24)36-26(25)19-7-11-21(30)12-8-19/h5-16,22H,1-4,17H2,(H,32,34)(H,31,33,35)

InChIKey

BKRIYTASIVYTFY-UHFFFAOYSA-N

Compound name

N-cyclopentyl-2-(4-fluorophenyl)-3-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-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]+	498.22124	213.1
[M+Na]+	520.20318	220.7
[M-H]-	496.20668	221.7
[M+NH4]+	515.24778	216.3
[M+K]+	536.17712	209.8
[M+H-H2O]+	480.21122	197.0
[M+HCOO]-	542.21216	229.0
[M+CH3COO]-	556.22781	219.4
[M+Na-2H]-	518.18863	212.6
[M]+	497.21341	210.2
[M]-	497.21451	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.22124

213.1

[M+Na]+

520.20318

220.7

[M-H]-

496.20668

221.7

[M+NH4]+

515.24778

216.3

[M+K]+

536.17712

209.8

[M+H-H2O]+

480.21122

197.0

[M+HCOO]-

542.21216

229.0

[M+CH3COO]-

556.22781

219.4

[M+Na-2H]-

518.18863

212.6

[M]+

497.21341

210.2

[M]-

497.21451

210.2

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

Schembl5458133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe