PubChemLite - Schembl14014543 (C27H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=CC=CC(=C2)C3=C(N4C(=C(C=N4)C(=O)O)N=C3)C5CCCCC5

InChI

InChI=1S/C27H27N3O4/c1-33-21-11-5-7-18(13-21)17-34-22-12-6-10-20(14-22)23-15-28-26-24(27(31)32)16-29-30(26)25(23)19-8-3-2-4-9-19/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,31,32)

InChIKey

RFRJSRZYGKHBBA-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[(3-methoxyphenyl)methoxy]phenyl]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.

Schembl14014543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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