CID 56838950

Chembl2043295

Structural Information

Molecular Formula
C18H21N5O7S2
SMILES
C1=CC(=CC=C1CCSC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)S(=O)(=O)O
InChI
InChI=1S/C18H21N5O7S2/c19-15-12-16(23(8-20-12)17-14(26)13(25)11(7-24)30-17)22-18(21-15)31-6-5-9-1-3-10(4-2-9)32(27,28)29/h1-4,8,11,13-14,17,24-26H,5-7H2,(H2,19,21,22)(H,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKey
MSSJGFVZLYCDOA-LSCFUAHRSA-N
Compound name
4-[2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

483.08823 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09551 208.4
[M+Na]+ 506.07745 216.7
[M+NH4]+ 501.12205 210.4
[M+K]+ 522.05139 215.6
[M-H]- 482.08095 209.2
[M+Na-2H]- 504.06290 208.8
[M]+ 483.08768 210.2
[M]- 483.08878 210.2
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

No patent data available for this compound.