PubChemLite - 134790-39-9 (C23H19F2N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1

InChIKey

ZPUUYUUQQGBHBU-HGHGUNKESA-N

Compound name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-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]+	472.13148	207.0
[M+Na]+	494.11342	214.1
[M-H]-	470.11692	215.5
[M+NH4]+	489.15802	213.0
[M+K]+	510.08736	211.0
[M+H-H2O]+	454.12146	194.1
[M+HCOO]-	516.12240	223.0
[M+CH3COO]-	530.13805	233.6
[M+Na-2H]-	492.09887	205.3
[M]+	471.12365	207.2
[M]-	471.12475	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13148

207.0

[M+Na]+

494.11342

214.1

[M-H]-

470.11692

215.5

[M+NH4]+

489.15802

213.0

[M+K]+

510.08736

211.0

[M+H-H2O]+

454.12146

194.1

[M+HCOO]-

516.12240

223.0

[M+CH3COO]-

530.13805

233.6

[M+Na-2H]-

492.09887

205.3

[M]+

471.12365

207.2

[M]-

471.12475

207.2

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

134790-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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