CID 5957

Adenosine triphosphate

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

120513
References

135463
Patents

506.99576 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 196.5
[M+Na]+ 529.98498 201.4
[M-H]- 505.98848 191.0
[M+NH4]+ 525.02958 196.0
[M+K]+ 545.95892 198.1
[M+H-H2O]+ 489.99302 181.9
[M+HCOO]- 551.99396 198.8
[M+CH3COO]- 566.00961 229.8
[M+Na-2H]- 527.97043 188.8
[M]+ 506.99521 186.3
[M]- 506.99631 186.3
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