PubChemLite - Chembl583907 (C25H23N7O2)

Structural Information

Molecular Formula

SMILES

C1COCCC1C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C25H23N7O2/c1-2-4-17(5-3-1)16-34-20-8-6-18(7-9-20)21-14-26-25-22(24-28-30-31-29-24)15-27-32(25)23(21)19-10-12-33-13-11-19/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31)

InChIKey

NWKKTLWXJZNFSB-UHFFFAOYSA-N

Compound name

7-(oxan-4-yl)-6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[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]+	454.19858	203.5
[M+Na]+	476.18052	210.6
[M-H]-	452.18402	210.8
[M+NH4]+	471.22512	203.6
[M+K]+	492.15446	202.4
[M+H-H2O]+	436.18856	188.7
[M+HCOO]-	498.18950	214.0
[M+CH3COO]-	512.20515	209.5
[M+Na-2H]-	474.16597	202.8
[M]+	453.19075	201.9
[M]-	453.19185	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.19858

203.5

[M+Na]+

476.18052

210.6

[M-H]-

452.18402

210.8

[M+NH4]+

471.22512

203.6

[M+K]+

492.15446

202.4

[M+H-H2O]+

436.18856

188.7

[M+HCOO]-

498.18950

214.0

[M+CH3COO]-

512.20515

209.5

[M+Na-2H]-

474.16597

202.8

[M]+

453.19075

201.9

[M]-

453.19185

201.9

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

Chembl583907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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