CID 494093

23521-02-0

Structural Information

Molecular Formula
C20H22N8O8S2
SMILES
C1=NC2=C(C(=N1)SSC3=NC=NC4=C3N=CN4[C@@H]5[C@H]([C@H]([C@@H](O5)CO)O)O)N=CN2[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O
InChI
InChI=1S/C20H22N8O8S2/c29-1-7-11(31)13(33)19(35-7)27-5-25-9-15(27)21-3-23-17(9)37-38-18-10-16(22-4-24-18)28(6-26-10)20-14(34)12(32)8(2-30)36-20/h3-8,11-14,19-20,29-34H,1-2H2/t7-,8+,11-,12+,13-,14+,19-,20+
InChIKey
CFGATGUQIVQVCT-WGIMJHEJSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[[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

566.1002 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.10748 209.2
[M+Na]+ 589.08942 218.9
[M-H]- 565.09292 214.2
[M+NH4]+ 584.13402 208.8
[M+K]+ 605.06336 217.8
[M+H-H2O]+ 549.09746 209.6
[M+HCOO]- 611.09840 208.3
[M+CH3COO]- 625.11405 217.2
[M+Na-2H]- 587.07487 196.2
[M]+ 566.09965 223.0
[M]- 566.10075 223.0
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.