1-[6-(4-benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidin-3-yl]-n-methoxy-methanimine (C27H28N4O2)

Structural Information

Molecular Formula

SMILES

CO/N=C\C1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C27H28N4O2/c1-32-30-17-23-16-29-31-26(22-10-6-3-7-11-22)25(18-28-27(23)31)21-12-14-24(15-13-21)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,22H,3,6-7,10-11,19H2,1H3/b30-17-

InChIKey

UOIFZCDDPCAPDE-LQNQUEJISA-N

Compound name

(Z)-1-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-methoxymethanimine

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]+	441.228496	208.2
[M+Na]+	463.210438	213.5
[M-H]-	439.213944	218.0
[M+NH4]+	458.255043	215.1
[M+K]+	479.184378	206.1
[M+H-H2O]+	423.218480	193.8
[M+HCOO]-	485.219421	226.6
[M+CH3COO]-	499.235071	215.7
[M+Na-2H]-	461.195886	209.8
[M]+	440.22067142	208.4
[M]-	440.22176858	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.228496

208.2

[M+Na]+

463.210438

213.5

[M-H]-

439.213944

218.0

[M+NH4]+

458.255043

215.1

[M+K]+

479.184378

206.1

[M+H-H2O]+

423.218480

193.8

[M+HCOO]-

485.219421

226.6

[M+CH3COO]-

499.235071

215.7

[M+Na-2H]-

461.195886

209.8

[M]+

440.22067142

208.4

[M]-

440.22176858

208.4

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

1-[6-(4-benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidin-3-yl]-n-methoxy-methanimine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe