CID 494313

Nsc520949

Structural Information

Molecular Formula
C20H24N10O8S2
SMILES
C1=NC2=C(N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N=C(N=C2SSC4=NC(=NC5=C4N=CN5[C@@H]6[C@H]([C@H]([C@@H](O6)CO)O)O)N)N
InChI
InChI=1S/C20H24N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-36H,1-2H2,(H2,21,25,27)(H2,22,26,28)/t5-,6-,9-,10-,11-,12-,17-,18-/m0/s1
InChIKey
OEJGRNJVLBXXLW-PKILVFHMSA-N
Compound name
(2S,3S,4R,5S)-2-[2-amino-6-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.122 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.12928 226.1
[M+Na]+ 619.11122 234.6
[M-H]- 595.11472 215.6
[M+NH4]+ 614.15582 227.3
[M+K]+ 635.08516 235.8
[M+H-H2O]+ 579.11926 214.4
[M+HCOO]- 641.12020 228.8
[M+CH3COO]- 655.13585 232.5
[M+Na-2H]- 617.09667 215.9
[M]+ 596.12145 243.4
[M]- 596.12255 243.4
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.