PubChemLite - Chembl576435 (C27H31N7O)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CCCC6

InChI

InChI=1S/C27H31N7O/c1-35-21-12-10-18(11-13-21)25-24(22-14-16-28-26(32-22)30-19-6-2-3-7-19)23-15-17-29-27(34(23)33-25)31-20-8-4-5-9-20/h10-17,19-20H,2-9H2,1H3,(H,29,31)(H,28,30,32)

InChIKey

UWIRIQZCLLZMCI-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)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]+	470.26628	203.1
[M+Na]+	492.24822	207.6
[M-H]-	468.25172	214.4
[M+NH4]+	487.29282	209.2
[M+K]+	508.22216	200.5
[M+H-H2O]+	452.25626	190.0
[M+HCOO]-	514.25720	220.3
[M+CH3COO]-	528.27285	210.2
[M+Na-2H]-	490.23367	200.3
[M]+	469.25845	201.0
[M]-	469.25955	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26628

203.1

[M+Na]+

492.24822

207.6

[M-H]-

468.25172

214.4

[M+NH4]+

487.29282

209.2

[M+K]+

508.22216

200.5

[M+H-H2O]+

452.25626

190.0

[M+HCOO]-

514.25720

220.3

[M+CH3COO]-

528.27285

210.2

[M+Na-2H]-

490.23367

200.3

[M]+

469.25845

201.0

[M]-

469.25955

201.0

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

Chembl576435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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