PubChemLite - 151327-11-6 (C29H33N9)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=CC=NN2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)NCCN6CCCC6

InChI

InChI=1S/C29H33N9/c1-2-7-26-25(29(38-27(32-26)14-15-31-38)30-16-19-37-17-5-6-18-37)20-21-10-12-22(13-11-21)23-8-3-4-9-24(23)28-33-35-36-34-28/h3-4,8-15,30H,2,5-7,16-20H2,1H3,(H,33,34,35,36)

InChIKey

OEGQOHAGTRCUML-UHFFFAOYSA-N

Compound name

5-propyl-N-(2-pyrrolidin-1-ylethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a]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]+	508.29318	215.1
[M+Na]+	530.27512	221.2
[M-H]-	506.27862	222.1
[M+NH4]+	525.31972	215.6
[M+K]+	546.24906	210.9
[M+H-H2O]+	490.28316	200.5
[M+HCOO]-	552.28410	227.4
[M+CH3COO]-	566.29975	220.0
[M+Na-2H]-	528.26057	211.1
[M]+	507.28535	214.9
[M]-	507.28645	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.29318

215.1

[M+Na]+

530.27512

221.2

[M-H]-

506.27862

222.1

[M+NH4]+

525.31972

215.6

[M+K]+

546.24906

210.9

[M+H-H2O]+

490.28316

200.5

[M+HCOO]-

552.28410

227.4

[M+CH3COO]-

566.29975

220.0

[M+Na-2H]-

528.26057

211.1

[M]+

507.28535

214.9

[M]-

507.28645

214.9

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

151327-11-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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