PubChemLite - Apd668 (C21H24FN5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F

InChI

InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3

InChIKey

XTRUQJBVQBUKSQ-UHFFFAOYSA-N

Compound name

propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

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]+	478.15550	210.9
[M+Na]+	500.13744	219.0
[M-H]-	476.14094	214.5
[M+NH4]+	495.18204	214.9
[M+K]+	516.11138	214.0
[M+H-H2O]+	460.14548	200.0
[M+HCOO]-	522.14642	217.2
[M+CH3COO]-	536.16207	232.1
[M+Na-2H]-	498.12289	209.3
[M]+	477.14767	215.3
[M]-	477.14877	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15550

210.9

[M+Na]+

500.13744

219.0

[M-H]-

476.14094

214.5

[M+NH4]+

495.18204

214.9

[M+K]+

516.11138

214.0

[M+H-H2O]+

460.14548

200.0

[M+HCOO]-

522.14642

217.2

[M+CH3COO]-

536.16207

232.1

[M+Na-2H]-

498.12289

209.3

[M]+

477.14767

215.3

[M]-

477.14877

215.3

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

Apd668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe