CID 123766

Atp beta s

Structural Information

Molecular Formula
C10H16N5O12P3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-29(21,22)27-30(23,31)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30?/m1/s1
InChIKey
XGAOYVYIONYFMI-VWJVIAGJSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

235
Patents

522.9729 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.98018 203.1
[M+Na]+ 545.96212 209.1
[M+NH4]+ 541.00672 204.4
[M+K]+ 561.93606 206.7
[M-H]- 521.96562 197.7
[M+Na-2H]- 543.94757 201.7
[M]+ 522.97235 202.1
[M]- 522.97345 202.1
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

patents stripe