CID 14003

Adenosine 5'-tetraphosphate

Structural Information

Molecular Formula
C10H17N5O16P4
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)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
WWMWAMFHUSTZTA-KQYNXXCUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

478
Patents

586.9621 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.96938 203.4
[M+Na]+ 609.95132 209.2
[M+NH4]+ 604.99592 205.0
[M+K]+ 625.92526 208.0
[M-H]- 585.95482 198.7
[M+Na-2H]- 607.93677 198.5
[M]+ 586.96155 202.7
[M]- 586.96265 202.7
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