PubChemLite - Schembl4708930 (C26H24BrN3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C(=NN23)C(=O)O)Br)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C26H24BrN3O3/c27-22-23(26(31)32)29-30-24(19-9-5-2-6-10-19)21(15-28-25(22)30)18-11-13-20(14-12-18)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,31,32)

InChIKey

GTRZSCCKTZSLBG-UHFFFAOYSA-N

Compound name

3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-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]+	506.10738	214.7
[M+Na]+	528.08932	222.5
[M-H]-	504.09282	224.8
[M+NH4]+	523.13392	222.3
[M+K]+	544.06326	209.7
[M+H-H2O]+	488.09736	209.9
[M+HCOO]-	550.09830	226.8
[M+CH3COO]-	564.11395	223.0
[M+Na-2H]-	526.07477	214.5
[M]+	505.09955	231.7
[M]-	505.10065	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10738

214.7

[M+Na]+

528.08932

222.5

[M-H]-

504.09282

224.8

[M+NH4]+

523.13392

222.3

[M+K]+

544.06326

209.7

[M+H-H2O]+

488.09736

209.9

[M+HCOO]-

550.09830

226.8

[M+CH3COO]-

564.11395

223.0

[M+Na-2H]-

526.07477

214.5

[M]+

505.09955

231.7

[M]-

505.10065

231.7

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

Schembl4708930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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