PubChemLite - Schembl5457465 (C29H27FN6O)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC2=CC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C29H27FN6O/c1-37-23-15-13-22(14-16-23)32-26-8-4-7-25-27(28(35-36(25)26)19-9-11-20(30)12-10-19)24-17-18-31-29(34-24)33-21-5-2-3-6-21/h4,7-18,21,32H,2-3,5-6H2,1H3,(H,31,33,34)

InChIKey

FGQGOAHAWIMCAX-UHFFFAOYSA-N

Compound name

3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)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]+	495.23030	213.7
[M+Na]+	517.21224	220.5
[M-H]-	493.21574	224.8
[M+NH4]+	512.25684	218.2
[M+K]+	533.18618	211.2
[M+H-H2O]+	477.22028	199.0
[M+HCOO]-	539.22122	231.8
[M+CH3COO]-	553.23687	220.7
[M+Na-2H]-	515.19769	213.4
[M]+	494.22247	212.6
[M]-	494.22357	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23030

213.7

[M+Na]+

517.21224

220.5

[M-H]-

493.21574

224.8

[M+NH4]+

512.25684

218.2

[M+K]+

533.18618

211.2

[M+H-H2O]+

477.22028

199.0

[M+HCOO]-

539.22122

231.8

[M+CH3COO]-

553.23687

220.7

[M+Na-2H]-

515.19769

213.4

[M]+

494.22247

212.6

[M]-

494.22357

212.6

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

Schembl5457465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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