PubChemLite - Chembl578600 (C29H35N7O2)

Structural Information

Molecular Formula

SMILES

COCCOC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CCCC6

InChI

InChI=1S/C29H35N7O2/c1-37-18-19-38-23-12-10-20(11-13-23)27-26(24-14-16-30-28(34-24)32-21-6-2-3-7-21)25-15-17-31-29(36(25)35-27)33-22-8-4-5-9-22/h10-17,21-22H,2-9,18-19H2,1H3,(H,31,33)(H,30,32,34)

InChIKey

AVBQQZMFJBNMOK-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(2-methoxyethoxy)phenyl]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]+	514.29248	212.0
[M+Na]+	536.27442	215.1
[M-H]-	512.27792	222.9
[M+NH4]+	531.31902	216.1
[M+K]+	552.24836	208.5
[M+H-H2O]+	496.28246	198.5
[M+HCOO]-	558.28340	228.5
[M+CH3COO]-	572.29905	218.0
[M+Na-2H]-	534.25987	208.6
[M]+	513.28465	211.6
[M]-	513.28575	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.29248

212.0

[M+Na]+

536.27442

215.1

[M-H]-

512.27792

222.9

[M+NH4]+

531.31902

216.1

[M+K]+

552.24836

208.5

[M+H-H2O]+

496.28246

198.5

[M+HCOO]-

558.28340

228.5

[M+CH3COO]-

572.29905

218.0

[M+Na-2H]-

534.25987

208.6

[M]+

513.28465

211.6

[M]-

513.28575

211.6

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

Chembl578600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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