PubChemLite - 168152-86-1 (C26H27N9)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=NC2=NC=NN12)N3CCCC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

InChI

InChI=1S/C26H27N9/c1-2-7-23-22(25(34-14-5-6-15-34)29-26-27-17-28-35(23)26)16-18-10-12-19(13-11-18)20-8-3-4-9-21(20)24-30-32-33-31-24/h3-4,8-13,17H,2,5-7,14-16H2,1H3,(H,30,31,32,33)

InChIKey

ALPWHNOWURKVDX-UHFFFAOYSA-N

Compound name

7-propyl-5-pyrrolidin-1-yl-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]+	466.24623	208.1
[M+Na]+	488.22817	216.4
[M-H]-	464.23167	214.1
[M+NH4]+	483.27277	209.1
[M+K]+	504.20211	206.1
[M+H-H2O]+	448.23621	193.5
[M+HCOO]-	510.23715	218.7
[M+CH3COO]-	524.25280	213.7
[M+Na-2H]-	486.21362	203.4
[M]+	465.23840	207.8
[M]-	465.23950	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.24623

208.1

[M+Na]+

488.22817

216.4

[M-H]-

464.23167

214.1

[M+NH4]+

483.27277

209.1

[M+K]+

504.20211

206.1

[M+H-H2O]+

448.23621

193.5

[M+HCOO]-

510.23715

218.7

[M+CH3COO]-

524.25280

213.7

[M+Na-2H]-

486.21362

203.4

[M]+

465.23840

207.8

[M]-

465.23950

207.8

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

168152-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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