CID 135508007

9-carboxymethoxymethylguanine

Structural Information

Molecular Formula
C8H9N5O4
SMILES
C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N
InChI
InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
InChIKey
MICNQLKUSOVNNG-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

109
Patents

239.06546 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.072736 147.8
[M+Na]+ 262.054678 158.7
[M-H]- 238.058184 145.5
[M+NH4]+ 257.099283 161.2
[M+K]+ 278.028618 155.1
[M+H-H2O]+ 222.062720 139.8
[M+HCOO]- 284.063661 167.0
[M+CH3COO]- 298.079311 187.8
[M+Na-2H]- 260.040126 153.4
[M]+ 239.06491142 149.8
[M]- 239.06600858 149.8
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