PubChemLite - Onradivir (C22H22F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CC2CCC1[C@@H]([C@H]2NC3=NC(=NC(=C3F)C4CC4)C5=C6C=C(C=NC6=NN5)F)C(=O)O

InChI

InChI=1S/C22H22F2N6O2/c23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t9?,10?,14-,16-/m0/s1

InChIKey

JCHDJLSIYWBAHI-ZWHBIUKWSA-N

Compound name

(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

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]+	441.18450	199.7
[M+Na]+	463.16644	207.4
[M-H]-	439.16994	196.2
[M+NH4]+	458.21104	203.1
[M+K]+	479.14038	196.9
[M+H-H2O]+	423.17448	188.3
[M+HCOO]-	485.17542	201.2
[M+CH3COO]-	499.19107	203.4
[M+Na-2H]-	461.15189	202.7
[M]+	440.17667	200.5
[M]-	440.17777	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18450

199.7

[M+Na]+

463.16644

207.4

[M-H]-

439.16994

196.2

[M+NH4]+

458.21104

203.1

[M+K]+

479.14038

196.9

[M+H-H2O]+

423.17448

188.3

[M+HCOO]-

485.17542

201.2

[M+CH3COO]-

499.19107

203.4

[M+Na-2H]-

461.15189

202.7

[M]+

440.17667

200.5

[M]-

440.17777

200.5

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

Onradivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe