PubChemLite - 3-pyridazinecarbonitrile, 6-[4-[2-fluoro-4-[(5r)-2-oxo-5-[(pyrazinyloxy)methyl]-3-oxazolidinyl]phenyl]-1-piperazinyl]- (C23H21FN8O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=NC=CN=C4)F)C5=NN=C(C=C5)C#N

InChI

InChI=1S/C23H21FN8O3/c24-19-11-17(32-14-18(35-23(32)33)15-34-22-13-26-5-6-27-22)2-3-20(19)30-7-9-31(10-8-30)21-4-1-16(12-25)28-29-21/h1-6,11,13,18H,7-10,14-15H2/t18-/m1/s1

InChIKey

DJCOJKKTEJSRAC-GOSISDBHSA-N

Compound name

6-[4-[2-fluoro-4-[(5R)-2-oxo-5-(pyrazin-2-yloxymethyl)-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridazine-3-carbonitrile

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]+	477.17934	200.8
[M+Na]+	499.16128	207.7
[M-H]-	475.16478	201.2
[M+NH4]+	494.20588	196.5
[M+K]+	515.13522	198.8
[M+H-H2O]+	459.16932	176.8
[M+HCOO]-	521.17026	204.5
[M+CH3COO]-	535.18591	203.4
[M+Na-2H]-	497.14673	197.5
[M]+	476.17151	191.1
[M]-	476.17261	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17934

200.8

[M+Na]+

499.16128

207.7

[M-H]-

475.16478

201.2

[M+NH4]+

494.20588

196.5

[M+K]+

515.13522

198.8

[M+H-H2O]+

459.16932

176.8

[M+HCOO]-

521.17026

204.5

[M+CH3COO]-

535.18591

203.4

[M+Na-2H]-

497.14673

197.5

[M]+

476.17151

191.1

[M]-

476.17261

191.1

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

3-pyridazinecarbonitrile, 6-[4-[2-fluoro-4-[(5r)-2-oxo-5-[(pyrazinyloxy)methyl]-3-oxazolidinyl]phenyl]-1-piperazinyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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