PubChemLite - 2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4h-pyrazolo[3,4-d]pyrimidin-6-one (C28H29F6N5O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)F)N2CCC(CC2)N3CC4=CN(N=C4N(C3=O)CC5=CC=CC=C5C(F)(F)F)CC(C)(F)F

InChI

InChI=1S/C28H29F6N5O/c1-18-6-5-9-23(29)24(18)36-12-10-21(11-13-36)38-16-20-14-37(17-27(2,30)31)35-25(20)39(26(38)40)15-19-7-3-4-8-22(19)28(32,33)34/h3-9,14,21H,10-13,15-17H2,1-2H3

InChIKey

YPWBQOVYMUEXJT-UHFFFAOYSA-N

Compound name

2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

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]+	566.23488	220.2
[M+Na]+	588.21682	225.3
[M+NH4]+	583.26142	220.2
[M+K]+	604.19076	221.9
[M-H]-	564.22032	216.0
[M+Na-2H]-	586.20227	220.3
[M]+	565.22705	219.3
[M]-	565.22815	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.23488

220.2

[M+Na]+

588.21682

225.3

[M+NH4]+

583.26142

220.2

[M+K]+

604.19076

221.9

[M-H]-

564.22032

216.0

[M+Na-2H]-

586.20227

220.3

[M]+

565.22705

219.3

[M]-

565.22815

219.3

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

2-(2,2-difluoropropyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4h-pyrazolo[3,4-d]pyrimidin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe