PubChemLite - Chembl585156 (C27H26N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NC=NN4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H26N6O/c1-3-7-19(8-4-1)17-34-22-13-11-20(12-14-22)23-15-28-27-24(26-29-18-30-32-26)16-31-33(27)25(23)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,18,21H,2,5-6,9-10,17H2,(H,29,30,32)

InChIKey

QRRCALSZXNPBQC-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-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]+	451.22408	205.9
[M+Na]+	473.20602	212.0
[M-H]-	449.20952	213.5
[M+NH4]+	468.25062	208.8
[M+K]+	489.17996	202.2
[M+H-H2O]+	433.21406	190.9
[M+HCOO]-	495.21500	217.9
[M+CH3COO]-	509.23065	211.8
[M+Na-2H]-	471.19147	204.5
[M]+	450.21625	202.7
[M]-	450.21735	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22408

205.9

[M+Na]+

473.20602

212.0

[M-H]-

449.20952

213.5

[M+NH4]+

468.25062

208.8

[M+K]+

489.17996

202.2

[M+H-H2O]+

433.21406

190.9

[M+HCOO]-

495.21500

217.9

[M+CH3COO]-

509.23065

211.8

[M+Na-2H]-

471.19147

204.5

[M]+

450.21625

202.7

[M]-

450.21735

202.7

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

Chembl585156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe