PubChemLite - Schembl5833372 (C17H16FN5O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)N3C=C(N=C3)CO)F)CNC4=NOC=C4

InChI

InChI=1S/C17H16FN5O4/c18-14-5-12(1-2-15(14)22-7-11(9-24)20-10-22)23-8-13(27-17(23)25)6-19-16-3-4-26-21-16/h1-5,7,10,13,24H,6,8-9H2,(H,19,21)/t13-/m0/s1

InChIKey

YACJNYOJRAWVGS-ZDUSSCGKSA-N

Compound name

(5S)-3-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

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]+	374.12590	179.2
[M+Na]+	396.10784	188.3
[M-H]-	372.11134	187.9
[M+NH4]+	391.15244	187.3
[M+K]+	412.08178	185.6
[M+H-H2O]+	356.11588	169.4
[M+HCOO]-	418.11682	198.2
[M+CH3COO]-	432.13247	189.7
[M+Na-2H]-	394.09329	177.4
[M]+	373.11807	182.1
[M]-	373.11917	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.12590

179.2

[M+Na]+

396.10784

188.3

[M-H]-

372.11134

187.9

[M+NH4]+

391.15244

187.3

[M+K]+

412.08178

185.6

[M+H-H2O]+

356.11588

169.4

[M+HCOO]-

418.11682

198.2

[M+CH3COO]-

432.13247

189.7

[M+Na-2H]-

394.09329

177.4

[M]+

373.11807

182.1

[M]-

373.11917

182.1

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

Schembl5833372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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