PubChemLite - Act-1014-6470 (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	245.1
[M+Na]+	588.21682	252.3
[M-H]-	564.22032	244.0
[M+NH4]+	583.26142	244.7
[M+K]+	604.19076	241.5
[M+H-H2O]+	548.22486	226.3
[M+HCOO]-	610.22580	243.7
[M+CH3COO]-	624.24145	254.1
[M+Na-2H]-	586.20227	237.1
[M]+	565.22705	234.8
[M]-	565.22815	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.23488

245.1

[M+Na]+

588.21682

252.3

[M-H]-

564.22032

244.0

[M+NH4]+

583.26142

244.7

[M+K]+

604.19076

241.5

[M+H-H2O]+

548.22486

226.3

[M+HCOO]-

610.22580

243.7

[M+CH3COO]-

624.24145

254.1

[M+Na-2H]-

586.20227

237.1

[M]+

565.22705

234.8

[M]-

565.22815

234.8

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

Act-1014-6470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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