PubChemLite - Chembl585154 (C29H35N7O)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CCCC6

InChI

InChI=1S/C29H35N7O/c1-2-19-37-23-13-11-20(12-14-23)27-26(24-15-17-30-28(34-24)32-21-7-3-4-8-21)25-16-18-31-29(36(25)35-27)33-22-9-5-6-10-22/h11-18,21-22H,2-10,19H2,1H3,(H,31,33)(H,30,32,34)

InChIKey

XIZQVSQOYXQSLB-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-propoxyphenyl)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]+	498.29758	210.7
[M+Na]+	520.27952	214.2
[M-H]-	496.28302	221.6
[M+NH4]+	515.32412	215.6
[M+K]+	536.25346	206.7
[M+H-H2O]+	480.28756	197.2
[M+HCOO]-	542.28850	227.1
[M+CH3COO]-	556.30415	216.9
[M+Na-2H]-	518.26497	206.9
[M]+	497.28975	209.1
[M]-	497.29085	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.29758

210.7

[M+Na]+

520.27952

214.2

[M-H]-

496.28302

221.6

[M+NH4]+

515.32412

215.6

[M+K]+

536.25346

206.7

[M+H-H2O]+

480.28756

197.2

[M+HCOO]-

542.28850

227.1

[M+CH3COO]-

556.30415

216.9

[M+Na-2H]-

518.26497

206.9

[M]+

497.28975

209.1

[M]-

497.29085

209.1

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

Chembl585154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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