PubChemLite - Schembl14014825 (C30H34N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)NC1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C30H34N4O2/c1-21(2)17-28(35)33-27-19-32-34-29(24-11-7-4-8-12-24)26(18-31-30(27)34)23-13-15-25(16-14-23)36-20-22-9-5-3-6-10-22/h3,5-6,9-10,13-16,18-19,21,24H,4,7-8,11-12,17,20H2,1-2H3,(H,33,35)

InChIKey

PQLOLWDCKIZDMU-UHFFFAOYSA-N

Compound name

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

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]+	483.27548	219.6
[M+Na]+	505.25742	222.3
[M-H]-	481.26092	227.9
[M+NH4]+	500.30202	223.9
[M+K]+	521.23136	215.0
[M+H-H2O]+	465.26546	205.7
[M+HCOO]-	527.26640	233.6
[M+CH3COO]-	541.28205	225.0
[M+Na-2H]-	503.24287	217.6
[M]+	482.26765	218.1
[M]-	482.26875	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.27548

219.6

[M+Na]+

505.25742

222.3

[M-H]-

481.26092

227.9

[M+NH4]+

500.30202

223.9

[M+K]+

521.23136

215.0

[M+H-H2O]+

465.26546

205.7

[M+HCOO]-

527.26640

233.6

[M+CH3COO]-

541.28205

225.0

[M+Na-2H]-

503.24287

217.6

[M]+

482.26765

218.1

[M]-

482.26875

218.1

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

Schembl14014825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe