PubChemLite - Schembl14014710 (C24H23N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C2=C(C=NC3=C(C=NN32)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C24H23N9O/c1-2-4-17(5-3-1)16-34-19-8-6-18(7-9-19)20-14-26-23-21(22-28-30-31-29-22)15-27-33(23)24(20)32-12-10-25-11-13-32/h1-9,14-15,25H,10-13,16H2,(H,28,29,30,31)

InChIKey

QCVWSMOVSDSFOP-UHFFFAOYSA-N

Compound name

6-(4-phenylmethoxyphenyl)-7-piperazin-1-yl-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]+	454.20983	203.2
[M+Na]+	476.19177	210.2
[M-H]-	452.19527	206.7
[M+NH4]+	471.23637	201.5
[M+K]+	492.16571	199.1
[M+H-H2O]+	436.19981	187.9
[M+HCOO]-	498.20075	210.7
[M+CH3COO]-	512.21640	207.5
[M+Na-2H]-	474.17722	202.9
[M]+	453.20200	199.0
[M]-	453.20310	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20983

203.2

[M+Na]+

476.19177

210.2

[M-H]-

452.19527

206.7

[M+NH4]+

471.23637

201.5

[M+K]+

492.16571

199.1

[M+H-H2O]+

436.19981

187.9

[M+HCOO]-

498.20075

210.7

[M+CH3COO]-

512.21640

207.5

[M+Na-2H]-

474.17722

202.9

[M]+

453.20200

199.0

[M]-

453.20310

199.0

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

Schembl14014710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe