PubChemLite - Schembl14014535 (C26H25N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC(=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C26H25N7O/c1-3-8-18(9-4-1)17-34-21-13-7-12-20(14-21)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)19-10-5-2-6-11-19/h1,3-4,7-9,12-16,19H,2,5-6,10-11,17H2,(H,29,30,31,32)

InChIKey

SMACPLOQLUKWMS-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-(3-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]+	452.21935	205.3
[M+Na]+	474.20129	211.8
[M-H]-	450.20479	211.8
[M+NH4]+	469.24589	206.8
[M+K]+	490.17523	201.8
[M+H-H2O]+	434.20933	189.9
[M+HCOO]-	496.21027	216.2
[M+CH3COO]-	510.22592	210.8
[M+Na-2H]-	472.18674	204.3
[M]+	451.21152	202.2
[M]-	451.21262	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.21935

205.3

[M+Na]+

474.20129

211.8

[M-H]-

450.20479

211.8

[M+NH4]+

469.24589

206.8

[M+K]+

490.17523

201.8

[M+H-H2O]+

434.20933

189.9

[M+HCOO]-

496.21027

216.2

[M+CH3COO]-

510.22592

210.8

[M+Na-2H]-

472.18674

204.3

[M]+

451.21152

202.2

[M]-

451.21262

202.2

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

Schembl14014535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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