PubChemLite - Chembl571021 (C27H24F3N7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24F3N7O/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36)

InChIKey

SEQGESVGNSIXJG-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]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]+	520.20674	220.6
[M+Na]+	542.18868	228.0
[M-H]-	518.19218	224.1
[M+NH4]+	537.23328	219.7
[M+K]+	558.16262	216.9
[M+H-H2O]+	502.19672	203.4
[M+HCOO]-	564.19766	226.4
[M+CH3COO]-	578.21331	224.4
[M+Na-2H]-	540.17413	217.8
[M]+	519.19891	215.3
[M]-	519.20001	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.20674

220.6

[M+Na]+

542.18868

228.0

[M-H]-

518.19218

224.1

[M+NH4]+

537.23328

219.7

[M+K]+

558.16262

216.9

[M+H-H2O]+

502.19672

203.4

[M+HCOO]-

564.19766

226.4

[M+CH3COO]-

578.21331

224.4

[M+Na-2H]-

540.17413

217.8

[M]+

519.19891

215.3

[M]-

519.20001

215.3

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

Chembl571021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe