PubChemLite - Ip3k inhibitor (C20H16F3N7O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC3=C(C(=N2)NCC4=CC=C(C=C4)[N+](=O)[O-])NC=N3

InChI

InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)

InChIKey

DDSBPUYZPWNNGH-UHFFFAOYSA-N

Compound name

6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

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]+	444.13902	180.0
[M+Na]+	466.12096	190.5
[M+NH4]+	461.16556	182.8
[M+K]+	482.09490	189.9
[M-H]-	442.12446	180.9
[M+Na-2H]-	464.10641	187.4
[M]+	443.13119	181.2
[M]-	443.13229	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13902

180.0

[M+Na]+

466.12096

190.5

[M+NH4]+

461.16556

182.8

[M+K]+

482.09490

189.9

[M-H]-

442.12446

180.9

[M+Na-2H]-

464.10641

187.4

[M]+

443.13119

181.2

[M]-

443.13229

181.2

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

Ip3k inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe