CID 164575992

Beta-alanyl-5'-amp

Structural Information

Molecular Formula
C13H19N6O8P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCN)O)O)N
InChI
InChI=1S/C13H19N6O8P/c14-2-1-7(20)27-28(23,24)25-3-6-9(21)10(22)13(26-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-6,9-10,13,21-22H,1-3,14H2,(H,23,24)(H2,15,16,17)/t6-,9-,10-,13-/m1/s1
InChIKey
SLFHFMMTFFKDQQ-ZRFIDHNTSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1002 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10748 187.3
[M+Na]+ 441.08942 192.1
[M-H]- 417.09292 186.4
[M+NH4]+ 436.13402 192.3
[M+K]+ 457.06336 192.6
[M+H-H2O]+ 401.09746 177.0
[M+HCOO]- 463.09840 205.5
[M+CH3COO]- 477.11405 222.0
[M+Na-2H]- 439.07487 186.0
[M]+ 418.09965 189.4
[M]- 418.10075 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.