PubChemLite - Schembl14014778 (C28H27N7O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NC4=NC=NN4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C28H27N7O2/c36-27(33-28-30-18-31-34-28)24-16-32-35-25(21-9-5-2-6-10-21)23(15-29-26(24)35)20-11-13-22(14-12-20)37-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,21H,2,5-6,9-10,17H2,(H2,30,31,33,34,36)

InChIKey

XOFBVNMBTDXDKS-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-(4-phenylmethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	494.22991	210.7
[M+Na]+	516.21185	215.1
[M-H]-	492.21535	218.7
[M+NH4]+	511.25645	211.4
[M+K]+	532.18579	206.2
[M+H-H2O]+	476.21989	196.1
[M+HCOO]-	538.22083	223.0
[M+CH3COO]-	552.23648	215.8
[M+Na-2H]-	514.19730	210.0
[M]+	493.22208	207.6
[M]-	493.22318	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.22991

210.7

[M+Na]+

516.21185

215.1

[M-H]-

492.21535

218.7

[M+NH4]+

511.25645

211.4

[M+K]+

532.18579

206.2

[M+H-H2O]+

476.21989

196.1

[M+HCOO]-

538.22083

223.0

[M+CH3COO]-

552.23648

215.8

[M+Na-2H]-

514.19730

210.0

[M]+

493.22208

207.6

[M]-

493.22318

207.6

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

Schembl14014778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe