PubChemLite - Thymidine-3',5'-diphosphate (C10H16N2O11P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey

CSNCBOPUCJOHLS-XLPZGREQSA-N

Compound name

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

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]+	403.03020	179.1
[M+Na]+	425.01214	183.8
[M-H]-	401.01564	175.8
[M+NH4]+	420.05674	184.5
[M+K]+	440.98608	185.4
[M+H-H2O]+	385.02018	168.1
[M+HCOO]-	447.02112	200.2
[M+CH3COO]-	461.03677	208.8
[M+Na-2H]-	422.99759	179.4
[M]+	402.02237	181.6
[M]-	402.02347	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.03020

179.1

[M+Na]+

425.01214

183.8

[M-H]-

401.01564

175.8

[M+NH4]+

420.05674

184.5

[M+K]+

440.98608

185.4

[M+H-H2O]+

385.02018

168.1

[M+HCOO]-

447.02112

200.2

[M+CH3COO]-

461.03677

208.8

[M+Na-2H]-

422.99759

179.4

[M]+

402.02237

181.6

[M]-

402.02347

181.6

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

Thymidine-3',5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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