PubChemLite - Bosmolisib (C24H17Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=C(C2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)Cl)NC4=NC=NC5=C4C(=O)C=CN5

InChI

InChI=1S/C24H17Cl2N5O2/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1

InChIKey

HIXUFHUKIOTXLJ-ZDUSSCGKSA-N

Compound name

4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-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]+	478.08321	212.9
[M+Na]+	500.06515	234.1
[M+NH4]+	495.10975	219.8
[M+K]+	516.03909	223.0
[M-H]-	476.06865	219.3
[M+Na-2H]-	498.05060	222.9
[M]+	477.07538	218.6
[M]-	477.07648	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.08321

212.9

[M+Na]+

500.06515

234.1

[M+NH4]+

495.10975

219.8

[M+K]+

516.03909

223.0

[M-H]-

476.06865

219.3

[M+Na-2H]-

498.05060

222.9

[M]+

477.07538

218.6

[M]-

477.07648

218.6

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

Bosmolisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe