PubChemLite - Ku-0063794 (C25H31N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5

InChI

InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+

InChIKey

RFSMUFRPPYDYRD-CALCHBBNSA-N

Compound name

[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol

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]+	466.24488	223.5
[M+Na]+	488.22682	228.5
[M-H]-	464.23032	228.9
[M+NH4]+	483.27142	221.3
[M+K]+	504.20076	223.5
[M+H-H2O]+	448.23486	207.6
[M+HCOO]-	510.23580	227.3
[M+CH3COO]-	524.25145	227.5
[M+Na-2H]-	486.21227	221.3
[M]+	465.23705	220.6
[M]-	465.23815	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.24488

223.5

[M+Na]+

488.22682

228.5

[M-H]-

464.23032

228.9

[M+NH4]+

483.27142

221.3

[M+K]+

504.20076

223.5

[M+H-H2O]+

448.23486

207.6

[M+HCOO]-

510.23580

227.3

[M+CH3COO]-

524.25145

227.5

[M+Na-2H]-

486.21227

221.3

[M]+

465.23705

220.6

[M]-

465.23815

220.6

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

Ku-0063794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe