PubChemLite - 151327-08-1 (C27H28N8O)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=CC=NN2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N6CCOCC6

InChI

InChI=1S/C27H28N8O/c1-2-5-24-23(27(34-14-16-36-17-15-34)35-25(29-24)12-13-28-35)18-19-8-10-20(11-9-19)21-6-3-4-7-22(21)26-30-32-33-31-26/h3-4,6-13H,2,5,14-18H2,1H3,(H,30,31,32,33)

InChIKey

QXLHSEAUPBTLKK-UHFFFAOYSA-N

Compound name

4-[5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

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]+	481.24590	215.5
[M+Na]+	503.22784	222.8
[M-H]-	479.23134	221.5
[M+NH4]+	498.27244	213.6
[M+K]+	519.20178	213.0
[M+H-H2O]+	463.23588	200.0
[M+HCOO]-	525.23682	223.7
[M+CH3COO]-	539.25247	220.2
[M+Na-2H]-	501.21329	212.5
[M]+	480.23807	214.0
[M]-	480.23917	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24590

215.5

[M+Na]+

503.22784

222.8

[M-H]-

479.23134

221.5

[M+NH4]+

498.27244

213.6

[M+K]+

519.20178

213.0

[M+H-H2O]+

463.23588

200.0

[M+HCOO]-

525.23682

223.7

[M+CH3COO]-

539.25247

220.2

[M+Na-2H]-

501.21329

212.5

[M]+

480.23807

214.0

[M]-

480.23917

214.0

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

151327-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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