PubChemLite - Schembl14014577 (C25H24N8O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC(=CC=C5)OCC6=CC=NC=C6

InChI

InChI=1S/C25H24N8O/c1-2-5-18(6-3-1)23-21(14-27-25-22(15-28-33(23)25)24-29-31-32-30-24)19-7-4-8-20(13-19)34-16-17-9-11-26-12-10-17/h4,7-15,18H,1-3,5-6,16H2,(H,29,30,31,32)

InChIKey

KVXQSXSYYAFTBM-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-(pyridin-4-ylmethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	453.21458	204.7
[M+Na]+	475.19652	211.7
[M-H]-	451.20002	210.2
[M+NH4]+	470.24112	204.9
[M+K]+	491.17046	201.4
[M+H-H2O]+	435.20456	189.0
[M+HCOO]-	497.20550	214.5
[M+CH3COO]-	511.22115	209.9
[M+Na-2H]-	473.18197	204.1
[M]+	452.20675	201.8
[M]-	452.20785	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.21458

204.7

[M+Na]+

475.19652

211.7

[M-H]-

451.20002

210.2

[M+NH4]+

470.24112

204.9

[M+K]+

491.17046

201.4

[M+H-H2O]+

435.20456

189.0

[M+HCOO]-

497.20550

214.5

[M+CH3COO]-

511.22115

209.9

[M+Na-2H]-

473.18197

204.1

[M]+

452.20675

201.8

[M]-

452.20785

201.8

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

Schembl14014577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe