PubChemLite - Schembl14014568 (C23H25N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC(=CC=C5)OCC6CC6

InChI

InChI=1S/C23H25N7O/c1-2-5-16(6-3-1)21-19(17-7-4-8-18(11-17)31-14-15-9-10-15)12-24-23-20(13-25-30(21)23)22-26-28-29-27-22/h4,7-8,11-13,15-16H,1-3,5-6,9-10,14H2,(H,26,27,28,29)

InChIKey

BPLIGFNFBGWNHQ-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-(cyclopropylmethoxy)phenyl]-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]+	416.21935	210.5
[M+Na]+	438.20129	219.3
[M-H]-	414.20479	216.7
[M+NH4]+	433.24589	209.9
[M+K]+	454.17523	208.8
[M+H-H2O]+	398.20933	197.5
[M+HCOO]-	460.21027	222.6
[M+CH3COO]-	474.22592	215.9
[M+Na-2H]-	436.18674	207.6
[M]+	415.21152	209.6
[M]-	415.21262	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.21935

210.5

[M+Na]+

438.20129

219.3

[M-H]-

414.20479

216.7

[M+NH4]+

433.24589

209.9

[M+K]+

454.17523

208.8

[M+H-H2O]+

398.20933

197.5

[M+HCOO]-

460.21027

222.6

[M+CH3COO]-

474.22592

215.9

[M+Na-2H]-

436.18674

207.6

[M]+

415.21152

209.6

[M]-

415.21262

209.6

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

Schembl14014568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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