PubChemLite - Schembl14014953 (C27H28N4O3)

Structural Information

Molecular Formula

SMILES

CONC(=O)C1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C27H28N4O3/c1-33-30-27(32)24-17-29-31-25(21-10-6-3-7-11-21)23(16-28-26(24)31)20-12-14-22(15-13-20)34-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3,(H,30,32)

InChIKey

CJJFZSNXQARBJJ-UHFFFAOYSA-N

Compound name

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

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]+	457.22344	209.4
[M+Na]+	479.20538	213.7
[M-H]-	455.20888	218.3
[M+NH4]+	474.24998	214.8
[M+K]+	495.17932	207.1
[M+H-H2O]+	439.21342	195.7
[M+HCOO]-	501.21436	225.7
[M+CH3COO]-	515.23001	216.2
[M+Na-2H]-	477.19083	210.2
[M]+	456.21561	208.9
[M]-	456.21671	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22344

209.4

[M+Na]+

479.20538

213.7

[M-H]-

455.20888

218.3

[M+NH4]+

474.24998

214.8

[M+K]+

495.17932

207.1

[M+H-H2O]+

439.21342

195.7

[M+HCOO]-

501.21436

225.7

[M+CH3COO]-

515.23001

216.2

[M+Na-2H]-

477.19083

210.2

[M]+

456.21561

208.9

[M]-

456.21671

208.9

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

Schembl14014953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe