PubChemLite - Benzoyl-mesyl-fmau (C18H19FN2O8S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)C)F

InChI

InChI=1S/C18H19FN2O8S/c1-10-8-21(18(24)20-15(10)22)16-13(19)14(29-30(2,25)26)12(28-16)9-27-17(23)11-6-4-3-5-7-11/h3-8,12-14,16H,9H2,1-2H3,(H,20,22,24)/t12-,13+,14-,16-/m1/s1

InChIKey

SKWXDJJBFQDDTI-HLPPOEQASA-N

Compound name

[(2R,3R,4S,5R)-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate

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]+	443.09191	196.0
[M+Na]+	465.07385	204.7
[M-H]-	441.07735	202.4
[M+NH4]+	460.11845	202.6
[M+K]+	481.04779	202.0
[M+H-H2O]+	425.08189	187.3
[M+HCOO]-	487.08283	207.1
[M+CH3COO]-	501.09848	222.1
[M+Na-2H]-	463.05930	194.3
[M]+	442.08408	201.9
[M]-	442.08518	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09191

196.0

[M+Na]+

465.07385

204.7

[M-H]-

441.07735

202.4

[M+NH4]+

460.11845

202.6

[M+K]+

481.04779

202.0

[M+H-H2O]+

425.08189

187.3

[M+HCOO]-

487.08283

207.1

[M+CH3COO]-

501.09848

222.1

[M+Na-2H]-

463.05930

194.3

[M]+

442.08408

201.9

[M]-

442.08518

201.9

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

Benzoyl-mesyl-fmau

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe