PubChemLite - 168152-84-9 (C23H22N8O2)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=O)NC2=NC(=NN12)CO)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30)

InChIKey

JAORJSKECDGATP-UHFFFAOYSA-N

Compound name

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

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]+	443.19386	206.7
[M+Na]+	465.17580	217.3
[M-H]-	441.17930	209.2
[M+NH4]+	460.22040	207.6
[M+K]+	481.14974	206.3
[M+H-H2O]+	425.18384	194.1
[M+HCOO]-	487.18478	217.9
[M+CH3COO]-	501.20043	212.8
[M+Na-2H]-	463.16125	206.2
[M]+	442.18603	208.2
[M]-	442.18713	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19386

206.7

[M+Na]+

465.17580

217.3

[M-H]-

441.17930

209.2

[M+NH4]+

460.22040

207.6

[M+K]+

481.14974

206.3

[M+H-H2O]+

425.18384

194.1

[M+HCOO]-

487.18478

217.9

[M+CH3COO]-

501.20043

212.8

[M+Na-2H]-

463.16125

206.2

[M]+

442.18603

208.2

[M]-

442.18713

208.2

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

168152-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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