PubChemLite - 1445388-91-9 (C18H24ClFN2O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)OC(=O)C(C)C)CCl

InChI

InChI=1S/C18H24ClFN2O7/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)22-6-5-11(23)21-17(22)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H,21,23,26)/t12-,13+,14-,18-/m1/s1

InChIKey

UIZCHUIGIMSKOF-KYZVSKTDSA-N

Compound name

[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	435.13288	189.0
[M+Na]+	457.11482	196.8
[M-H]-	433.11832	191.8
[M+NH4]+	452.15942	198.8
[M+K]+	473.08876	195.0
[M+H-H2O]+	417.12286	182.5
[M+HCOO]-	479.12380	197.7
[M+CH3COO]-	493.13945	223.8
[M+Na-2H]-	455.10027	184.9
[M]+	434.12505	195.6
[M]-	434.12615	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.13288

189.0

[M+Na]+

457.11482

196.8

[M-H]-

433.11832

191.8

[M+NH4]+

452.15942

198.8

[M+K]+

473.08876

195.0

[M+H-H2O]+

417.12286

182.5

[M+HCOO]-

479.12380

197.7

[M+CH3COO]-

493.13945

223.8

[M+Na-2H]-

455.10027

184.9

[M]+

434.12505

195.6

[M]-

434.12615

195.6

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

1445388-91-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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