CID 135465431

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

Structural Information

Molecular Formula
C24H27N7O9S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.1591 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.16638 226.8
[M+Na]+ 612.14832 232.9
[M-H]- 588.15182 234.9
[M+NH4]+ 607.19292 224.5
[M+K]+ 628.12226 231.3
[M+H-H2O]+ 572.15636 220.0
[M+HCOO]- 634.15730 234.3
[M+CH3COO]- 648.17295 232.2
[M+Na-2H]- 610.13377 220.3
[M]+ 589.15855 235.2
[M]- 589.15965 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.