D4t-co-nh-(ch2)2-s-co-ddi (C24H27N7O9S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)NCCSC(=O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C4N=CNC5=O

InChI

InChI=1S/C24H27N7O9S/c1-13-8-30(22(34)29-20(13)32)16-4-2-14(39-16)9-37-23(35)25-6-7-41-24(36)38-10-15-3-5-17(40-15)31-12-28-18-19(31)26-11-27-21(18)33/h2,4,8,11-12,14-17H,3,5-7,9-10H2,1H3,(H,25,35)(H,26,27,33)(H,29,32,34)/t14-,15-,16+,17+/m0/s1

InChIKey

JEPODXHZYOVQNA-MWDXBVQZSA-N

Compound name

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate

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]+	590.166376	226.8
[M+Na]+	612.148318	232.9
[M-H]-	588.151824	234.9
[M+NH4]+	607.192923	224.5
[M+K]+	628.122258	231.3
[M+H-H2O]+	572.156360	220.0
[M+HCOO]-	634.157301	234.3
[M+CH3COO]-	648.172951	232.2
[M+Na-2H]-	610.133766	220.3
[M]+	589.15855142	235.2
[M]-	589.15964858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.166376

226.8

[M+Na]+

612.148318

232.9

[M-H]-

588.151824

234.9

[M+NH4]+

607.192923

224.5

[M+K]+

628.122258

231.3

[M+H-H2O]+

572.156360

220.0

[M+HCOO]-

634.157301

234.3

[M+CH3COO]-

648.172951

232.2

[M+Na-2H]-

610.133766

220.3

[M]+

589.15855142

235.2

[M]-

589.15964858

235.2

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

D4t-co-nh-(ch2)2-s-co-ddi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe