PubChemLite - Schembl6608314 (C24H22FN7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22FN7O3/c25-20-11-18(32-14-19(35-24(32)33)15-34-23-5-6-27-16-29-23)2-3-21(20)30-7-9-31(10-8-30)22-4-1-17(12-26)13-28-22/h1-6,11,13,16,19H,7-10,14-15H2/t19-/m1/s1

InChIKey

AYNBKROHBBOWKK-LJQANCHMSA-N

Compound name

6-[4-[2-fluoro-4-[(5R)-2-oxo-5-(pyrimidin-4-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]+	476.18410	203.0
[M+Na]+	498.16604	209.9
[M-H]-	474.16954	204.6
[M+NH4]+	493.21064	200.1
[M+K]+	514.13998	200.9
[M+H-H2O]+	458.17408	179.4
[M+HCOO]-	520.17502	207.8
[M+CH3COO]-	534.19067	206.0
[M+Na-2H]-	496.15149	199.3
[M]+	475.17627	193.2
[M]-	475.17737	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18410

203.0

[M+Na]+

498.16604

209.9

[M-H]-

474.16954

204.6

[M+NH4]+

493.21064

200.1

[M+K]+

514.13998

200.9

[M+H-H2O]+

458.17408

179.4

[M+HCOO]-

520.17502

207.8

[M+CH3COO]-

534.19067

206.0

[M+Na-2H]-

496.15149

199.3

[M]+

475.17627

193.2

[M]-

475.17737

193.2

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

Schembl6608314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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