CID 135398675

Gtp-gamma-s

Structural Information

Molecular Formula
C10H16N5O13P3S
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey
XOFLBQFBSOEHOG-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5600
References

9623
Patents

538.96783 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.97511 202.7
[M+Na]+ 561.95705 208.7
[M+NH4]+ 557.00165 204.2
[M+K]+ 577.93099 206.7
[M-H]- 537.96055 197.5
[M+Na-2H]- 559.94250 202.1
[M]+ 538.96728 201.9
[M]- 538.96838 201.9
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

patents stripe