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 204.3
[M+Na]+ 506.07745 213.0
[M-H]- 482.08095 206.9
[M+NH4]+ 501.12205 208.1
[M+K]+ 522.05139 207.8
[M+H-H2O]+ 466.08549 199.6
[M+HCOO]- 528.08643 207.8
[M+CH3COO]- 542.10208 210.9
[M+Na-2H]- 504.06290 203.4
[M]+ 483.08768 209.6
[M]- 483.08878 209.6
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.