PubChemLite - 2',3'-dehydro-2',3'-deoxy-thymidine 5'-diphosphate (C10H14N2O10P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

LXCAIISEDMYORY-JGVFFNPUSA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen 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]+	385.01964	176.2
[M+Na]+	407.00158	182.0
[M-H]-	383.00508	174.4
[M+NH4]+	402.04618	183.0
[M+K]+	422.97552	183.1
[M+H-H2O]+	367.00962	164.8
[M+HCOO]-	429.01056	200.2
[M+CH3COO]-	443.02621	206.1
[M+Na-2H]-	404.98703	177.5
[M]+	384.01181	180.0
[M]-	384.01291	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.01964

176.2

[M+Na]+

407.00158

182.0

[M-H]-

383.00508

174.4

[M+NH4]+

402.04618

183.0

[M+K]+

422.97552

183.1

[M+H-H2O]+

367.00962

164.8

[M+HCOO]-

429.01056

200.2

[M+CH3COO]-

443.02621

206.1

[M+Na-2H]-

404.98703

177.5

[M]+

384.01181

180.0

[M]-

384.01291

180.0

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

2',3'-dehydro-2',3'-deoxy-thymidine 5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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