CID 439296

Xanthosine triphosphate

Structural Information

Molecular Formula
C10H15N4O15P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
InChI
InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
InChIKey
CAEFEWVYEZABLA-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

1941
Patents

523.9747 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.98198 193.6
[M+Na]+ 546.96392 198.9
[M+NH4]+ 542.00852 194.8
[M+K]+ 562.93786 198.7
[M-H]- 522.96742 188.4
[M+Na-2H]- 544.94937 191.5
[M]+ 523.97415 192.4
[M]- 523.97525 192.4
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