PubChemLite - [(2r,3s,5r)-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)-2-[(2-methylpropanoylamino)methyl]tetrahydrofuran-3-yl] 2-methylpropanoate (C17H24IN3O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)OC(=O)C(C)C

InChI

InChI=1S/C17H24IN3O6/c1-8(2)14(22)19-6-12-11(27-16(24)9(3)4)5-13(26-12)21-7-10(18)15(23)20-17(21)25/h7-9,11-13H,5-6H2,1-4H3,(H,19,22)(H,20,23,25)/t11-,12+,13+/m0/s1

InChIKey

DDFSCVIKIVHXSL-YNEHKIRRSA-N

Compound name

[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] 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]+	494.07826	199.5
[M+Na]+	516.06020	197.9
[M-H]-	492.06370	196.4
[M+NH4]+	511.10480	203.5
[M+K]+	532.03414	202.7
[M+H-H2O]+	476.06824	187.9
[M+HCOO]-	538.06918	209.6
[M+CH3COO]-	552.08483	227.3
[M+Na-2H]-	514.04565	182.9
[M]+	493.07043	199.1
[M]-	493.07153	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.07826

199.5

[M+Na]+

516.06020

197.9

[M-H]-

492.06370

196.4

[M+NH4]+

511.10480

203.5

[M+K]+

532.03414

202.7

[M+H-H2O]+

476.06824

187.9

[M+HCOO]-

538.06918

209.6

[M+CH3COO]-

552.08483

227.3

[M+Na-2H]-

514.04565

182.9

[M]+

493.07043

199.1

[M]-

493.07153

199.1

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

[(2r,3s,5r)-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)-2-[(2-methylpropanoylamino)methyl]tetrahydrofuran-3-yl] 2-methylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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