PubChemLite - Schembl14014830 (C32H30N4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C32H30N4O2/c37-32(26-14-8-3-9-15-26)35-29-21-34-36-30(25-12-6-2-7-13-25)28(20-33-31(29)36)24-16-18-27(19-17-24)38-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25H,2,6-7,12-13,22H2,(H,35,37)

InChIKey

BDOVKNCGAPSPCF-UHFFFAOYSA-N

Compound name

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

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]+	503.24416	221.2
[M+Na]+	525.22610	224.3
[M-H]-	501.22960	232.2
[M+NH4]+	520.27070	223.8
[M+K]+	541.20004	215.7
[M+H-H2O]+	485.23414	205.8
[M+HCOO]-	547.23508	236.2
[M+CH3COO]-	561.25073	226.5
[M+Na-2H]-	523.21155	221.3
[M]+	502.23633	217.8
[M]-	502.23743	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24416

221.2

[M+Na]+

525.22610

224.3

[M-H]-

501.22960

232.2

[M+NH4]+

520.27070

223.8

[M+K]+

541.20004

215.7

[M+H-H2O]+

485.23414

205.8

[M+HCOO]-

547.23508

236.2

[M+CH3COO]-

561.25073

226.5

[M+Na-2H]-

523.21155

221.3

[M]+

502.23633

217.8

[M]-

502.23743

217.8

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

Schembl14014830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe