PubChemLite - 2',3'-didehydro-2',3'-deoxythymidine-5'-dibenzyl phosphate (C24H25N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C24H25N2O7P/c1-18-14-26(24(28)25-23(18)27)22-13-12-21(33-22)17-32-34(29,30-15-19-8-4-2-5-9-19)31-16-20-10-6-3-7-11-20/h2-14,21-22H,15-17H2,1H3,(H,25,27,28)/t21-,22+/m0/s1

InChIKey

RKQJXIHLYLAPOW-FCHUYYIVSA-N

Compound name

dibenzyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 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]+	485.14720	211.6
[M+Na]+	507.12914	216.4
[M-H]-	483.13264	219.9
[M+NH4]+	502.17374	214.9
[M+K]+	523.10308	213.9
[M+H-H2O]+	467.13718	197.4
[M+HCOO]-	529.13812	233.7
[M+CH3COO]-	543.15377	232.1
[M+Na-2H]-	505.11459	210.2
[M]+	484.13937	216.2
[M]-	484.14047	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14720

211.6

[M+Na]+

507.12914

216.4

[M-H]-

483.13264

219.9

[M+NH4]+

502.17374

214.9

[M+K]+

523.10308

213.9

[M+H-H2O]+

467.13718

197.4

[M+HCOO]-

529.13812

233.7

[M+CH3COO]-

543.15377

232.1

[M+Na-2H]-

505.11459

210.2

[M]+

484.13937

216.2

[M]-

484.14047

216.2

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

2',3'-didehydro-2',3'-deoxythymidine-5'-dibenzyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe