PubChemLite - Dactolisib (C30H23N5O)

Structural Information

Molecular Formula

SMILES

CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5

InChI

InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

InChIKey

JOGKUKXHTYWRGZ-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

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]+	470.19753	229.7
[M+Na]+	492.17947	243.3
[M-H]-	468.18297	233.6
[M+NH4]+	487.22407	234.7
[M+K]+	508.15341	228.9
[M+H-H2O]+	452.18751	209.5
[M+HCOO]-	514.18845	240.2
[M+CH3COO]-	528.20410	234.8
[M+Na-2H]-	490.16492	231.3
[M]+	469.18970	227.9
[M]-	469.19080	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19753

229.7

[M+Na]+

492.17947

243.3

[M-H]-

468.18297

233.6

[M+NH4]+

487.22407

234.7

[M+K]+

508.15341

228.9

[M+H-H2O]+

452.18751

209.5

[M+HCOO]-

514.18845

240.2

[M+CH3COO]-

528.20410

234.8

[M+Na-2H]-

490.16492

231.3

[M]+

469.18970

227.9

[M]-

469.19080

227.9

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

Dactolisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe