CID 494109

Nsc121871

Structural Information

Molecular Formula
C20H24N10O6S2
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=NC3=C2N=C(N=C3SSC4=NC(=NC5=C4N=CN5[C@@H]6C[C@H]([C@@H](O6)CO)O)N)N)CO)O
InChI
InChI=1S/C20H24N10O6S2/c21-19-25-15-13(23-5-29(15)11-1-7(33)9(3-31)35-11)17(27-19)37-38-18-14-16(26-20(22)28-18)30(6-24-14)12-2-8(34)10(4-32)36-12/h5-12,31-34H,1-4H2,(H2,21,25,27)(H2,22,26,28)/t7-,8-,9+,10+,11+,12+/m1/s1
InChIKey
VSQBTGYEQPPSOX-HAVMIZHYSA-N
Compound name
(2S,3R,5S)-5-[2-amino-6-[[2-amino-9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.13214 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.13942 219.0
[M+Na]+ 587.12136 227.9
[M-H]- 563.12486 208.7
[M+NH4]+ 582.16596 220.4
[M+K]+ 603.09530 228.7
[M+H-H2O]+ 547.12940 206.7
[M+HCOO]- 609.13034 222.1
[M+CH3COO]- 623.14599 225.9
[M+Na-2H]- 585.10681 208.9
[M]+ 564.13159 237.0
[M]- 564.13269 237.0
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.