PubChemLite - 6-cyclohexyl-5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (C27H23F4N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC(=C(C=C4)OCC5=CC(=CC=C5)C(F)(F)F)F

InChI

InChI=1S/C27H23F4N3O4/c28-19-12-17(9-10-21(19)38-14-15-5-4-8-18(11-15)27(29,30)31)24-23(16-6-2-1-3-7-16)25(35)34-22(32-24)13-20(33-34)26(36)37/h4-5,8-13,16,33H,1-3,6-7,14H2,(H,36,37)

InChIKey

PSKSVPMHXMMOPF-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

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]+	530.16978	225.4
[M+Na]+	552.15172	232.9
[M-H]-	528.15522	228.0
[M+NH4]+	547.19632	227.5
[M+K]+	568.12566	224.0
[M+H-H2O]+	512.15976	210.2
[M+HCOO]-	574.16070	231.9
[M+CH3COO]-	588.17635	229.9
[M+Na-2H]-	550.13717	221.2
[M]+	529.16195	219.9
[M]-	529.16305	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.16978

225.4

[M+Na]+

552.15172

232.9

[M-H]-

528.15522

228.0

[M+NH4]+

547.19632

227.5

[M+K]+

568.12566

224.0

[M+H-H2O]+

512.15976

210.2

[M+HCOO]-

574.16070

231.9

[M+CH3COO]-

588.17635

229.9

[M+Na-2H]-

550.13717

221.2

[M]+

529.16195

219.9

[M]-

529.16305

219.9

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

6-cyclohexyl-5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe