PubChemLite - Mrx-4 (C20H18F3N4O8P)

Structural Information

Molecular Formula

SMILES

CC(=O)OP(=O)(N(C[C@H]1CN(C(=O)O1)C2=CC(=C(C(=C2F)F)N3CCC(=O)C=C3)F)C4=NOC=C4)O

InChI

InChI=1S/C20H18F3N4O8P/c1-11(28)35-36(31,32)27(16-4-7-33-24-16)10-13-9-26(20(30)34-13)15-8-14(21)19(18(23)17(15)22)25-5-2-12(29)3-6-25/h2,4-5,7-8,13H,3,6,9-10H2,1H3,(H,31,32)/t13-/m1/s1

InChIKey

YCRAGJLWFBGKFE-CYBMUJFWSA-N

Compound name

acetyloxy-N-(1,2-oxazol-3-yl)-N-[[(5R)-2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic 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]+	531.08868	211.9
[M+Na]+	553.07062	216.9
[M-H]-	529.07412	218.4
[M+NH4]+	548.11522	213.3
[M+K]+	569.04456	217.7
[M+H-H2O]+	513.07866	198.3
[M+HCOO]-	575.07960	227.7
[M+CH3COO]-	589.09525	246.7
[M+Na-2H]-	551.05607	204.5
[M]+	530.08085	212.4
[M]-	530.08195	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.08868

211.9

[M+Na]+

553.07062

216.9

[M-H]-

529.07412

218.4

[M+NH4]+

548.11522

213.3

[M+K]+

569.04456

217.7

[M+H-H2O]+

513.07866

198.3

[M+HCOO]-

575.07960

227.7

[M+CH3COO]-

589.09525

246.7

[M+Na-2H]-

551.05607

204.5

[M]+

530.08085

212.4

[M]-

530.08195

212.4

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

Mrx-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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