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

literature stripe

Patent stripe

patents stripe