PubChemLite - 168152-94-1 (C27H29N9)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=NC2=NC=NN12)N3CCCCC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

InChI

InChI=1S/C27H29N9/c1-2-8-24-23(26(35-15-6-3-7-16-35)30-27-28-18-29-36(24)27)17-19-11-13-20(14-12-19)21-9-4-5-10-22(21)25-31-33-34-32-25/h4-5,9-14,18H,2-3,6-8,15-17H2,1H3,(H,31,32,33,34)

InChIKey

YGNZIYDTDDSIEA-UHFFFAOYSA-N

Compound name

5-piperidin-1-yl-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

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]+	480.26186	216.2
[M+Na]+	502.24380	223.4
[M-H]-	478.24730	220.5
[M+NH4]+	497.28840	214.4
[M+K]+	518.21774	211.5
[M+H-H2O]+	462.25184	200.0
[M+HCOO]-	524.25278	223.8
[M+CH3COO]-	538.26843	220.2
[M+Na-2H]-	500.22925	213.5
[M]+	479.25403	213.4
[M]-	479.25513	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.26186

216.2

[M+Na]+

502.24380

223.4

[M-H]-

478.24730

220.5

[M+NH4]+

497.28840

214.4

[M+K]+

518.21774

211.5

[M+H-H2O]+

462.25184

200.0

[M+HCOO]-

524.25278

223.8

[M+CH3COO]-

538.26843

220.2

[M+Na-2H]-

500.22925

213.5

[M]+

479.25403

213.4

[M]-

479.25513

213.4

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

168152-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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