PubChemLite - Schembl14014714 (C26H25N9O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=C(C=NC3=C(C=NN32)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C26H25N9O2/c1-18(36)33-11-13-34(14-12-33)26-22(15-27-25-23(16-28-35(25)26)24-29-31-32-30-24)20-7-9-21(10-8-20)37-17-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,29,30,31,32)

InChIKey

IJTANPLZVGKFJV-UHFFFAOYSA-N

Compound name

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

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]+	496.22041	215.2
[M+Na]+	518.20235	222.0
[M-H]-	494.20585	220.2
[M+NH4]+	513.24695	212.4
[M+K]+	534.17629	212.0
[M+H-H2O]+	478.21039	199.7
[M+HCOO]-	540.21133	222.6
[M+CH3COO]-	554.22698	219.3
[M+Na-2H]-	516.18780	212.7
[M]+	495.21258	213.4
[M]-	495.21368	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.22041

215.2

[M+Na]+

518.20235

222.0

[M-H]-

494.20585

220.2

[M+NH4]+

513.24695

212.4

[M+K]+

534.17629

212.0

[M+H-H2O]+

478.21039

199.7

[M+HCOO]-

540.21133

222.6

[M+CH3COO]-

554.22698

219.3

[M+Na-2H]-

516.18780

212.7

[M]+

495.21258

213.4

[M]-

495.21368

213.4

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

Schembl14014714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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