CID 23657851

5-carboxyamino-1-(5-phospho-d-ribosyl)imidazole

Structural Information

Molecular Formula
C9H14N3O9P
SMILES
C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC(=O)O
InChI
InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
InChIKey
JHLXDWGVSYMXPL-XVFCMESISA-N
Compound name
[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

339.04675 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.054026 166.6
[M+Na]+ 362.035968 170.5
[M-H]- 338.039474 164.6
[M+NH4]+ 357.080573 175.6
[M+K]+ 378.009908 171.6
[M+H-H2O]+ 322.044010 158.2
[M+HCOO]- 384.044951 185.1
[M+CH3COO]- 398.060601 198.8
[M+Na-2H]- 360.021416 165.3
[M]+ 339.04620142 166.4
[M]- 339.04729858 166.4
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.