PubChemLite - 3'-o-acetylthymidine-5'-diphosphate (C12H18N2O12P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C

InChI

InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

InChIKey

UWSIAAWKEICIJY-IVZWLZJFSA-N

Compound name

[(2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

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]+	445.04078	184.8
[M+Na]+	467.02272	188.7
[M-H]-	443.02622	182.8
[M+NH4]+	462.06732	189.0
[M+K]+	482.99666	191.7
[M+H-H2O]+	427.03076	173.6
[M+HCOO]-	489.03170	206.3
[M+CH3COO]-	503.04735	218.5
[M+Na-2H]-	465.00817	184.6
[M]+	444.03295	189.8
[M]-	444.03405	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.04078

184.8

[M+Na]+

467.02272

188.7

[M-H]-

443.02622

182.8

[M+NH4]+

462.06732

189.0

[M+K]+

482.99666

191.7

[M+H-H2O]+

427.03076

173.6

[M+HCOO]-

489.03170

206.3

[M+CH3COO]-

503.04735

218.5

[M+Na-2H]-

465.00817

184.6

[M]+

444.03295

189.8

[M]-

444.03405

189.8

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

3'-o-acetylthymidine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe