PubChemLite - 5-(4-benzyloxyphenyl)-6-cyclohexyl-7-methoxy-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C27H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=NC2=C(C=NN21)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4)C5CCCCC5

InChI

InChI=1S/C27H27N3O4/c1-33-26-23(19-10-6-3-7-11-19)24(29-25-22(27(31)32)16-28-30(25)26)20-12-14-21(15-13-20)34-17-18-8-4-2-5-9-18/h2,4-5,8-9,12-16,19H,3,6-7,10-11,17H2,1H3,(H,31,32)

InChIKey

FCYVEUUVYYDSCE-UHFFFAOYSA-N

Compound name

6-cyclohexyl-7-methoxy-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

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]+	458.20744	210.8
[M+Na]+	480.18938	216.0
[M-H]-	456.19288	218.8
[M+NH4]+	475.23398	215.9
[M+K]+	496.16332	209.5
[M+H-H2O]+	440.19742	197.6
[M+HCOO]-	502.19836	224.6
[M+CH3COO]-	516.21401	217.5
[M+Na-2H]-	478.17483	209.5
[M]+	457.19961	210.9
[M]-	457.20071	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.20744

210.8

[M+Na]+

480.18938

216.0

[M-H]-

456.19288

218.8

[M+NH4]+

475.23398

215.9

[M+K]+

496.16332

209.5

[M+H-H2O]+

440.19742

197.6

[M+HCOO]-

502.19836

224.6

[M+CH3COO]-

516.21401

217.5

[M+Na-2H]-

478.17483

209.5

[M]+

457.19961

210.9

[M]-

457.20071

210.9

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

5-(4-benzyloxyphenyl)-6-cyclohexyl-7-methoxy-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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