CID 54405053

6-s-methyl-6-thio-itp

Structural Information

Molecular Formula
C11H17N4O13P3S
SMILES
CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H17N4O13P3S/c1-32-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(26-11)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey
VQCHMLWEYVTXPW-IOSLPCCCSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

537.9726 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.97988 203.2
[M+Na]+ 560.96182 210.7
[M-H]- 536.96532 198.6
[M+NH4]+ 556.00642 203.7
[M+K]+ 576.93576 204.1
[M+H-H2O]+ 520.96986 189.7
[M+HCOO]- 582.97080 206.4
[M+CH3COO]- 596.98645 230.0
[M+Na-2H]- 558.94727 193.7
[M]+ 537.97205 196.1
[M]- 537.97315 196.1
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.