PubChemLite - Schembl5451619 (C29H28FN7)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NCCC6=CC=CC=C6

InChI

InChI=1S/C29H28FN7/c30-22-12-10-21(11-13-22)27-26(25-16-19-33-29(37(25)36-27)34-23-8-4-5-9-23)24-15-18-32-28(35-24)31-17-14-20-6-2-1-3-7-20/h1-3,6-7,10-13,15-16,18-19,23H,4-5,8-9,14,17H2,(H,33,34)(H,31,32,35)

InChIKey

QVEOLOWLAKNJAS-UHFFFAOYSA-N

Compound name

N-cyclopentyl-2-(4-fluorophenyl)-3-[2-(2-phenylethylamino)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]+	494.24628	212.2
[M+Na]+	516.22822	218.4
[M-H]-	492.23172	221.6
[M+NH4]+	511.27282	215.3
[M+K]+	532.20216	207.9
[M+H-H2O]+	476.23626	196.7
[M+HCOO]-	538.23720	228.9
[M+CH3COO]-	552.25285	218.4
[M+Na-2H]-	514.21367	212.7
[M]+	493.23845	209.9
[M]-	493.23955	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.24628

212.2

[M+Na]+

516.22822

218.4

[M-H]-

492.23172

221.6

[M+NH4]+

511.27282

215.3

[M+K]+

532.20216

207.9

[M+H-H2O]+

476.23626

196.7

[M+HCOO]-

538.23720

228.9

[M+CH3COO]-

552.25285

218.4

[M+Na-2H]-

514.21367

212.7

[M]+

493.23845

209.9

[M]-

493.23955

209.9

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

Schembl5451619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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