PubChemLite - Chembl568930 (C27H27N7O)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)C2=C3N=CC(=C(N3N=C2)C4CCCCC4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H27N7O/c1-33-27(30-31-32-33)24-17-29-34-25(21-10-6-3-7-11-21)23(16-28-26(24)34)20-12-14-22(15-13-20)35-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3

InChIKey

SUNJIMPSJZZJPT-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(1-methyltetrazol-5-yl)-6-(4-phenylmethoxyphenyl)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]+	466.23500	212.5
[M+Na]+	488.21694	219.8
[M-H]-	464.22044	220.3
[M+NH4]+	483.26154	214.2
[M+K]+	504.19088	210.1
[M+H-H2O]+	448.22498	196.6
[M+HCOO]-	510.22592	224.3
[M+CH3COO]-	524.24157	218.3
[M+Na-2H]-	486.20239	210.2
[M]+	465.22717	211.5
[M]-	465.22827	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23500

212.5

[M+Na]+

488.21694

219.8

[M-H]-

464.22044

220.3

[M+NH4]+

483.26154

214.2

[M+K]+

504.19088

210.1

[M+H-H2O]+

448.22498

196.6

[M+HCOO]-

510.22592

224.3

[M+CH3COO]-

524.24157

218.3

[M+Na-2H]-

486.20239

210.2

[M]+

465.22717

211.5

[M]-

465.22827

211.5

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

Chembl568930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe