PubChemLite - Schembl14014799 (C27H28N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DPMVUMGIAYFXQO-UHFFFAOYSA-N

Compound name

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

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]+	441.22850	207.2
[M+Na]+	463.21044	211.9
[M-H]-	439.21394	216.1
[M+NH4]+	458.25504	213.5
[M+K]+	479.18438	204.4
[M+H-H2O]+	423.21848	193.7
[M+HCOO]-	485.21942	223.4
[M+CH3COO]-	499.23507	214.2
[M+Na-2H]-	461.19589	207.8
[M]+	440.22067	205.4
[M]-	440.22177	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22850

207.2

[M+Na]+

463.21044

211.9

[M-H]-

439.21394

216.1

[M+NH4]+

458.25504

213.5

[M+K]+

479.18438

204.4

[M+H-H2O]+

423.21848

193.7

[M+HCOO]-

485.21942

223.4

[M+CH3COO]-

499.23507

214.2

[M+Na-2H]-

461.19589

207.8

[M]+

440.22067

205.4

[M]-

440.22177

205.4

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

Schembl14014799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe