PubChemLite - Nemiralisib (C26H28N6O)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5

InChI

InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

InChIKey

MCIDWGZGWVSZMK-UHFFFAOYSA-N

Compound name

2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

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]+	441.23973	203.3
[M+Na]+	463.22167	211.2
[M-H]-	439.22517	210.2
[M+NH4]+	458.26627	208.7
[M+K]+	479.19561	203.4
[M+H-H2O]+	423.22971	192.1
[M+HCOO]-	485.23065	213.8
[M+CH3COO]-	499.24630	210.2
[M+Na-2H]-	461.20712	198.3
[M]+	440.23190	203.0
[M]-	440.23300	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.23973

203.3

[M+Na]+

463.22167

211.2

[M-H]-

439.22517

210.2

[M+NH4]+

458.26627

208.7

[M+K]+

479.19561

203.4

[M+H-H2O]+

423.22971

192.1

[M+HCOO]-

485.23065

213.8

[M+CH3COO]-

499.24630

210.2

[M+Na-2H]-

461.20712

198.3

[M]+

440.23190

203.0

[M]-

440.23300

203.0

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

Nemiralisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe