PubChemLite - Schembl6184465 (C28H24F2N6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NC6=CC=C(C=C6)F

InChI

InChI=1S/C28H24F2N6/c29-19-10-8-18(9-11-19)27-26(23-16-17-31-28(34-23)33-22-14-12-20(30)13-15-22)24-6-3-7-25(36(24)35-27)32-21-4-1-2-5-21/h3,6-17,21,32H,1-2,4-5H2,(H,31,33,34)

InChIKey

RWDHHRPSLDFHBW-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(4-fluoroanilino)pyrimidin-4-yl]-2-(4-fluorophenyl)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]+	483.21034	210.0
[M+Na]+	505.19228	217.7
[M-H]-	481.19578	219.9
[M+NH4]+	500.23688	215.2
[M+K]+	521.16622	207.2
[M+H-H2O]+	465.20032	194.6
[M+HCOO]-	527.20126	227.4
[M+CH3COO]-	541.21691	217.0
[M+Na-2H]-	503.17773	209.5
[M]+	482.20251	206.6
[M]-	482.20361	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21034

210.0

[M+Na]+

505.19228

217.7

[M-H]-

481.19578

219.9

[M+NH4]+

500.23688

215.2

[M+K]+

521.16622

207.2

[M+H-H2O]+

465.20032

194.6

[M+HCOO]-

527.20126

227.4

[M+CH3COO]-

541.21691

217.0

[M+Na-2H]-

503.17773

209.5

[M]+

482.20251

206.6

[M]-

482.20361

206.6

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

Schembl6184465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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