CID 135566892

7-carboxylato-7-deazaguanine

Structural Information

Molecular Formula
C7H6N4O3
SMILES
C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)O
InChI
InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)
InChIKey
XIUIRSLBMMTDSK-UHFFFAOYSA-N
Compound name
2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

194.04399 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05127 137.1
[M+Na]+ 217.03321 148.3
[M-H]- 193.03671 135.0
[M+NH4]+ 212.07781 153.1
[M+K]+ 233.00715 143.6
[M+H-H2O]+ 177.04125 130.5
[M+HCOO]- 239.04219 156.3
[M+CH3COO]- 253.05784 177.1
[M+Na-2H]- 215.01866 142.6
[M]+ 194.04344 135.1
[M]- 194.04454 135.1
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