PubChemLite - 90749-46-5 (C31H38F2N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CCCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)C

InChI

InChI=1S/C31H38F2N6O2/c1-21(2)20-39-29-28(30(40)36(4)31(39)41)35(3)26(34-29)6-5-15-37-16-18-38(19-17-37)27(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,21,27H,5-6,15-20H2,1-4H3

InChIKey

YAXYQDCTXGNBRG-UHFFFAOYSA-N

Compound name

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

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]+	565.30968	245.3
[M+Na]+	587.29162	253.0
[M-H]-	563.29512	248.8
[M+NH4]+	582.33622	243.7
[M+K]+	603.26556	242.6
[M+H-H2O]+	547.29966	228.5
[M+HCOO]-	609.30060	251.4
[M+CH3COO]-	623.31625	248.6
[M+Na-2H]-	585.27707	236.6
[M]+	564.30185	245.7
[M]-	564.30295	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.30968

245.3

[M+Na]+

587.29162

253.0

[M-H]-

563.29512

248.8

[M+NH4]+

582.33622

243.7

[M+K]+

603.26556

242.6

[M+H-H2O]+

547.29966

228.5

[M+HCOO]-

609.30060

251.4

[M+CH3COO]-

623.31625

248.6

[M+Na-2H]-

585.27707

236.6

[M]+

564.30185

245.7

[M]-

564.30295

245.7

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

90749-46-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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