CID 451883

3'-s-ddt dimer

Structural Information

Molecular Formula
C20H26N4O8S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SS[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C20H26N4O8S2/c1-9-5-23(19(29)21-17(9)27)15-3-13(11(7-25)31-15)33-34-14-4-16(32-12(14)8-26)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,21,27,29)(H,22,28,30)/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKey
PPQHJVKTCYCJMY-OWDFPOFWSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

514.1192 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12648 215.2
[M+Na]+ 537.10842 223.8
[M-H]- 513.11192 220.8
[M+NH4]+ 532.15302 216.1
[M+K]+ 553.08236 218.3
[M+H-H2O]+ 497.11646 210.2
[M+HCOO]- 559.11740 216.4
[M+CH3COO]- 573.13305 232.3
[M+Na-2H]- 535.09387 206.4
[M]+ 514.11865 219.5
[M]- 514.11975 219.5
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.