PubChemLite - Schembl4708237 (C24H22N8O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=C(C=NC3=C(C=NN32)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C24H22N8O2/c1-2-4-17(5-3-1)16-34-19-8-6-18(7-9-19)20-14-25-23-21(22-27-29-30-28-22)15-26-32(23)24(20)31-10-12-33-13-11-31/h1-9,14-15H,10-13,16H2,(H,27,28,29,30)

InChIKey

KKSMCBOXKQGHAQ-UHFFFAOYSA-N

Compound name

4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

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]+	455.19386	203.1
[M+Na]+	477.17580	210.5
[M-H]-	453.17930	209.3
[M+NH4]+	472.22040	201.8
[M+K]+	493.14974	202.1
[M+H-H2O]+	437.18384	187.9
[M+HCOO]-	499.18478	212.4
[M+CH3COO]-	513.20043	208.6
[M+Na-2H]-	475.16125	202.6
[M]+	454.18603	201.6
[M]-	454.18713	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19386

203.1

[M+Na]+

477.17580

210.5

[M-H]-

453.17930

209.3

[M+NH4]+

472.22040

201.8

[M+K]+

493.14974

202.1

[M+H-H2O]+

437.18384

187.9

[M+HCOO]-

499.18478

212.4

[M+CH3COO]-

513.20043

208.6

[M+Na-2H]-

475.16125

202.6

[M]+

454.18603

201.6

[M]-

454.18713

201.6

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

Schembl4708237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe