PubChemLite - Pik-294 (C28H23N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C5=NC=NC(=C5C(=N4)C6=CC(=CC=C6)O)N

InChI

InChI=1S/C28H23N7O2/c1-16-7-3-4-12-21(16)35-22(32-20-11-5-8-17(2)23(20)28(35)37)14-34-27-24(26(29)30-15-31-27)25(33-34)18-9-6-10-19(36)13-18/h3-13,15,36H,14H2,1-2H3,(H2,29,30,31)

InChIKey

WFSLJOPRIJSOJR-UHFFFAOYSA-N

Compound name

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-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]+	490.19858	224.8
[M+Na]+	512.18052	244.9
[M+NH4]+	507.22512	230.0
[M+K]+	528.15446	237.4
[M-H]-	488.18402	232.0
[M+Na-2H]-	510.16597	234.3
[M]+	489.19075	230.0
[M]-	489.19185	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.19858

224.8

[M+Na]+

512.18052

244.9

[M+NH4]+

507.22512

230.0

[M+K]+

528.15446

237.4

[M-H]-

488.18402

232.0

[M+Na-2H]-

510.16597

234.3

[M]+

489.19075

230.0

[M]-

489.19185

230.0

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

Pik-294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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