PubChemLite - Schembl14014015 (C29H30N4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NC(=O)C4CC4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C29H30N4O2/c34-29(23-11-12-23)32-26-18-31-33-27(22-9-5-2-6-10-22)25(17-30-28(26)33)21-13-15-24(16-14-21)35-19-20-7-3-1-4-8-20/h1,3-4,7-8,13-18,22-23H,2,5-6,9-12,19H2,(H,32,34)

InChIKey

OVNTZUNBBCBORF-UHFFFAOYSA-N

Compound name

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

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]+	467.24416	212.3
[M+Na]+	489.22610	217.8
[M-H]-	465.22960	223.3
[M+NH4]+	484.27070	213.0
[M+K]+	505.20004	209.5
[M+H-H2O]+	449.23414	199.8
[M+HCOO]-	511.23508	228.7
[M+CH3COO]-	525.25073	218.3
[M+Na-2H]-	487.21155	211.8
[M]+	466.23633	211.8
[M]-	466.23743	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24416

212.3

[M+Na]+

489.22610

217.8

[M-H]-

465.22960

223.3

[M+NH4]+

484.27070

213.0

[M+K]+

505.20004

209.5

[M+H-H2O]+

449.23414

199.8

[M+HCOO]-

511.23508

228.7

[M+CH3COO]-

525.25073

218.3

[M+Na-2H]-

487.21155

211.8

[M]+

466.23633

211.8

[M]-

466.23743

211.8

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

Schembl14014015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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