PubChemLite - 151327-04-7 (C29H33N9O)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=CC=NN2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)NCCN6CCOCC6

InChI

InChI=1S/C29H33N9O/c1-2-5-26-25(29(38-27(32-26)12-13-31-38)30-14-15-37-16-18-39-19-17-37)20-21-8-10-22(11-9-21)23-6-3-4-7-24(23)28-33-35-36-34-28/h3-4,6-13,30H,2,5,14-20H2,1H3,(H,33,34,35,36)

InChIKey

TVDFPRLEYPSLOM-UHFFFAOYSA-N

Compound name

N-(2-morpholin-4-ylethyl)-5-propyl-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]+	524.28808	222.3
[M+Na]+	546.27002	227.8
[M-H]-	522.27352	228.3
[M+NH4]+	541.31462	218.6
[M+K]+	562.24396	217.8
[M+H-H2O]+	506.27806	206.6
[M+HCOO]-	568.27900	231.1
[M+CH3COO]-	582.29465	225.9
[M+Na-2H]-	544.25547	220.2
[M]+	523.28025	221.1
[M]-	523.28135	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.28808

222.3

[M+Na]+

546.27002

227.8

[M-H]-

522.27352

228.3

[M+NH4]+

541.31462

218.6

[M+K]+

562.24396

217.8

[M+H-H2O]+

506.27806

206.6

[M+HCOO]-

568.27900

231.1

[M+CH3COO]-

582.29465

225.9

[M+Na-2H]-

544.25547

220.2

[M]+

523.28025

221.1

[M]-

523.28135

221.1

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

151327-04-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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