PubChemLite - Schembl6609310 (C25H23FN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=CC=CC=N4)F)C5=NC=C(C=C5)C#N

InChI

InChI=1S/C25H23FN6O3/c26-21-13-19(32-16-20(35-25(32)33)17-34-24-3-1-2-8-28-24)5-6-22(21)30-9-11-31(12-10-30)23-7-4-18(14-27)15-29-23/h1-8,13,15,20H,9-12,16-17H2/t20-/m1/s1

InChIKey

BJTMGAHATWBBLY-HXUWFJFHSA-N

Compound name

6-[4-[2-fluoro-4-[(5R)-2-oxo-5-(pyridin-2-yloxymethyl)-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridine-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]+	475.18886	205.2
[M+Na]+	497.17080	212.3
[M-H]-	473.17430	208.2
[M+NH4]+	492.21540	203.8
[M+K]+	513.14474	203.0
[M+H-H2O]+	457.17884	182.3
[M+HCOO]-	519.17978	211.2
[M+CH3COO]-	533.19543	208.7
[M+Na-2H]-	495.15625	201.2
[M]+	474.18103	195.4
[M]-	474.18213	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18886

205.2

[M+Na]+

497.17080

212.3

[M-H]-

473.17430

208.2

[M+NH4]+

492.21540

203.8

[M+K]+

513.14474

203.0

[M+H-H2O]+

457.17884

182.3

[M+HCOO]-

519.17978

211.2

[M+CH3COO]-

533.19543

208.7

[M+Na-2H]-

495.15625

201.2

[M]+

474.18103

195.4

[M]-

474.18213

195.4

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

Schembl6609310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe