CID 165388

5-amino-1-(5-phospho-d-ribosyl)imidazole-4-carboxylate

Structural Information

Molecular Formula
C9H14N3O9P
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
InChI
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChIKey
XFVULMDJZXYMSG-ZIYNGMLESA-N
Compound name
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

393
Patents

339.04675 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05403 167.4
[M+Na]+ 362.03597 172.1
[M-H]- 338.03947 165.2
[M+NH4]+ 357.08057 176.4
[M+K]+ 378.00991 172.9
[M+H-H2O]+ 322.04401 159.3
[M+HCOO]- 384.04495 185.2
[M+CH3COO]- 398.06060 200.7
[M+Na-2H]- 360.02142 164.5
[M]+ 339.04620 166.7
[M]- 339.04730 166.7
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.