PubChemLite - Schembl17712633 (C25H31F2N5O2)

Structural Information

Molecular Formula

SMILES

CCC1=CN=C(N=C1)N2CCC(CC2)CCCOC3=CC(=C(C(=C3)F)C4=NOC(=N4)C(C)C)F

InChI

InChI=1S/C25H31F2N5O2/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)23-30-24(16(2)3)34-31-23/h12-16,18H,4-11H2,1-3H3

InChIKey

XQSZLXRXPGLHLH-UHFFFAOYSA-N

Compound name

3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole

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]+	472.25185	219.2
[M+Na]+	494.23379	225.4
[M-H]-	470.23729	222.9
[M+NH4]+	489.27839	220.3
[M+K]+	510.20773	218.6
[M+H-H2O]+	454.24183	203.3
[M+HCOO]-	516.24277	227.9
[M+CH3COO]-	530.25842	224.4
[M+Na-2H]-	492.21924	213.2
[M]+	471.24402	218.6
[M]-	471.24512	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.25185

219.2

[M+Na]+

494.23379

225.4

[M-H]-

470.23729

222.9

[M+NH4]+

489.27839

220.3

[M+K]+

510.20773

218.6

[M+H-H2O]+

454.24183

203.3

[M+HCOO]-

516.24277

227.9

[M+CH3COO]-

530.25842

224.4

[M+Na-2H]-

492.21924

213.2

[M]+

471.24402

218.6

[M]-

471.24512

218.6

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

Schembl17712633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe